From 6bbd10c6f79ba7e807e30f2efa41fcdde637122f Mon Sep 17 00:00:00 2001 From: "seth.porter" Date: Sat, 23 May 2026 16:50:34 -0400 Subject: [PATCH 1/3] Revised coverage dependence library for Pt(111) --- .../libraries/surfaceThermoCovDepPt111.py | 6939 ++++++++++++++++- 1 file changed, 6924 insertions(+), 15 deletions(-) mode change 100644 => 100755 input/thermo/libraries/surfaceThermoCovDepPt111.py diff --git a/input/thermo/libraries/surfaceThermoCovDepPt111.py b/input/thermo/libraries/surfaceThermoCovDepPt111.py old mode 100644 new mode 100755 index 62ffae8dc1..d91ba2bedb --- a/input/thermo/libraries/surfaceThermoCovDepPt111.py +++ b/input/thermo/libraries/surfaceThermoCovDepPt111.py @@ -1,34 +1,401 @@ -name = "Coverage Dependent Thermo for Pt(111)" -shortDesc = u"thermo with coverage dependence for Pt(111) surface species" + +#!/usr/bin/env python +# encoding: utf-8 + + +name = "SurfaceThermoPt111" +shortDesc = u"Surface adsorbates on Pt(111)" longDesc = u""" -COX coverage dependence as calculated by Jongyoon Bae, Bjarne Kreitz, Andrew A. Peterson, and C. Franklin Goldsmith -Journal of Chemical Information and Modeling 2025 65 (7), 3461-3476 -DOI: 10.1021/acs.jcim.4c02167 -Polynomial coeffients taken from global minimum Pt Table S3. See Supplemental Material. -""" +Surface species adsorbed on Pt(111). The thermochemistry of all adsorbates with +up to 2 heavy atoms was calculated by Katrin Blondal at Brown University around +2018, based on DFT calculations by Jelena Jelic at KIT. See +https://doi.org/10.1021/acs.iecr.9b01464 for the details on the computational +methods as well as the results. This database was extended with DFT +calculations for larger adsorbates by Bjarne Kreitz (Brown University). The +computational methods for the extension are explained in detail in +https://doi.org/10.1021/acscatal.2c03378. If you use this database in your +work, please cite the publications mentioned above. +Note: X indicates a bond to the surface. It is always on the left hand site of +an atom that is bonded to the surface e.g. XCCH2 it means that C is bonded to +the surface. If the X is on the right hand side and at the end of a label, it +means that this species is physisorbed. +-Updated by Kirk Badger at Brown University in 2026. All existing species are +now computed with a consistant set of DFT settings in Quantum espresso. Many +new nitrogen containing species are added. There are now 74 nitrogen +containing adsorbates with up to 5 heavy atoms. The reference species used +have changed to: *O, *CO, *NO, *H, *. Silbaugh and Campbell have reported the +heats of formation for these adsorbates with respect to elements in their +standard state at 298 K in https://doi.org/10.1021/acs.jpcc.6b06154. We apply +atomic corrections to get these heats of formation with respect to elements in +their standard state at 0 K as descibed by Ruscic and Bross in +https://www.sciencedirect.com/science/chapter/bookseries/abs/pii/B9780444640871000012 +We also correct the heat of formation ot the measured coverage down to 1/9 ML +for *O and *CO, and assume the heat of formation of a bare slab is 0. Our +heats of formation at 0 K are: + "XCO": -230.9, + "XH": -32.7, + "XNO": -20.24, + 'XO': -103.7, + "Pt": 0, +We then use these species and values as an anchor set to compute the heats +of formation for all adosrbates on Pt(111) as described by Kreitz et al. +https://pubs.rsc.org/en/content/articlelanding/2025/cs/d4cs00768a. +Lastly we correct the heats of formation back to being with respec to the +elements in their standard state at 298 K. This process is automated in +C. Franklin Goldsmith's thermo_kinetics_scripts repository in the +new_workflow folder: +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow +""" entry( index = 1, - label = "X", + label = "vacant", + molecule = + """ + 1 X u0 p0 c0 + """, + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 0, 0, 0, 0, + 0, 0, 0], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 0, 0, 0, 0, + 0, 0, 0], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + ], + Tmin = (298.0, 'K'), + Tmax = (3000.0, 'K'), + ), + metal = "Pt", + facet = "111", +) +entry( + index = 2, + label = "XOC(OH)O", + molecule = +""" +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0132778475072701, 0.03262763570826161, -3.706098829519851e-05, 2.096041512034588e-08, -4.666933663368346e-12, -70967.1755533581, -4.753586717239662], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.852353741526818, -0.005708248771628979, 1.0285808664489898e-05, -5.5671600419076475e-09, 1.0106531250678213e-12, -73924.19842778567, -64.4494113654015], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 3, + label = "OHXCXNH", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {6,S} +3 H u0 p0 c0 {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 N u0 p1 c0 {2,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.05960797334289609, 0.03493563179785079, -4.398561818752676e-05, 2.8727549381806642e-08, -7.522184645376874e-12, -26553.183793921464, -0.9051605772428148], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.07287735885974, -0.006643054324028648, 1.1791965140297656e-05, -6.237700413870547e-09, 1.111682612152697e-12, -29474.314843712473, -61.52688926912836], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 4, + label = "XNH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.877926926018985, 0.028356310536416594, -4.27751405595965e-05, 3.274077611649272e-08, -9.758152617596373e-12, -2857.448955331013, 6.329231873570521], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.669218379280845, -0.004662997136616308, 8.163992478800666e-06, -4.22273875388183e-09, 7.383915821140929e-13, -4733.081559261902, -35.465579501976876], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 5, + label = "HOOHX", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.9656054071710813, 0.013397842441605466, -1.3429359698879124e-05, 7.121759804634978e-09, -1.4106305661109214e-12, -20699.095884215425, -6.1546523686721635], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.635376251400526, -0.004641483777463747, 8.092559149386185e-06, -4.167621187144764e-09, 7.263869522432795e-13, -22128.234824057938, -34.81280243590919], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 47.7,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 6, + label = "H2C(OH)OHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9262932796121506, 0.023921004692768495, -1.1102918161626347e-05, -3.2747211975357822e-09, 3.464924139989679e-12, -50572.40084185379, -0.7623442713754827], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.909721596928078, -0.011497684020644824, 2.0325676143003355e-05, -1.0702604898194835e-08, 1.899473932116419e-12, -54152.62193726688, -67.87697442298094], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 7, + label = "XCHNH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.29622369517212804, 0.02186183598379325, -2.384164195327169e-05, 1.4095782512041287e-08, -3.388227788601993e-12, 2820.7450031023563, 6.207209502509924], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.412935045586693, -0.006234434296823646, 1.1089336157187554e-05, -5.8875825683398205e-09, 1.0512707211779502e-12, 624.0036006381906, -37.771499473057574], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 35.45 and 72.61,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 8, + label = "CHCCH3X", + molecule = +""" +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.498039395513927, 0.02876142959338943, -2.6886230574547702e-05, 1.5278328810911775e-08, -3.7822969755660525e-12, 13453.989835671622, -1.115199210254696], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.832716581032793, -0.012370316735123905, 2.1968656798661015e-05, -1.1633963119097557e-08, 2.0721767242290296e-12, 9957.4015992165, -69.01643773841533], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 51.8 and 63.4,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 9, + label = "CH3CH3X", molecule = """ -1 X u0 p0 c0 +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(298,'K'), Tmax=(1000,'K')), - NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(1000,'K'), Tmax=(2000,'K')), + NASAPolynomial(coeffs=[2.213713160033383, 0.012214685594674946, 1.9068661894472453e-05, -2.864543322553431e-08, 1.1057901204485512e-11, -17804.997259374402, -3.3273177063493993], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.869139569199708, -0.017678330250800806, 3.144153088580285e-05, -1.6706169144493843e-08, 2.983357568424075e-12, -22008.11270262748, -75.9101990058744], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (298,'K'), - Tmax = (2000,'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - shortDesc = u"""library value for a vacant surface site""", - longDesc = u"""Zeros, by definition.""", +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 77.2,where replaced by the 2D gas model. +""", metal = "Pt", facet = "111", ) +entry( + index = 10, + label = "CH2CCH2X", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.34654650041428675, 0.03320905703864805, -3.2298783640762634e-05, 1.775211080758764e-08, -4.033797332052941e-12, 12114.060943772498, 3.5866883402052956], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.940331279459487, -0.012270992404015326, 2.181434471467754e-05, -1.1572974866788502e-08, 2.064424650501198e-12, 8334.218456328797, -70.54964718014321], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) entry( index = 2, @@ -77,3 +444,6545 @@ metal = "Pt", facet = "111", ) + +entry( + index = 12, + label = "HXNO", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 H u0 p0 c0 {3,S} +3 N u0 p0 c+1 {1,D} {2,S} {4,S} +4 O u0 p3 c-1 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2935505382252128, 0.012551191160360839, -1.3054242917055773e-05, 7.661612183129024e-09, -1.921552545928318e-12, -1949.179227466059, -0.23896532416154947], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.516819543448202, -0.0038395525506032405, 6.878333551808847e-06, -3.6890043667521256e-09, 6.639622408293043e-13, -3300.717353376451, -26.758413738731676], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 38.5 and 75.09,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 13, + label = "XCHO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3392481057648244, 0.015618794389118649, -1.7870610017897385e-05, 1.1610337082344122e-08, -3.208276115046275e-12, -23929.234602384662, -4.2782220447906925], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.472497740458118, -0.004256517883059183, 7.672396878603892e-06, -4.150940287875143e-09, 7.520569961562541e-13, -25490.911012841818, -35.277724916625566], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 14, + label = "XCH2XO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3361010584116576, 0.022648346333239897, -2.3923922299082424e-05, 1.3725658402572206e-08, -3.2403205780927193e-12, -18407.675761841834, -1.8821437505641407], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.524883304404398, -0.00650732351743055, 1.1658610116104154e-05, -6.256799079108611e-09, 1.1264920930792274e-12, -20757.215384709063, -48.422483181893384], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 15, + label = "XCH", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.668054071556987, 0.02906936052545507, -4.8265363884475096e-05, 3.875892627442114e-08, -1.1974939840756911e-11, -2202.5553595330853, 9.729432728113348], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.904296267990244, -0.0026386471764010657, 4.717289404373525e-06, -2.5126685290206794e-09, 4.49659036145192e-13, -3748.807352288421, -26.710780698175974], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {2,T} + 2 C u0 p0 c0 {1,T} {3,S} + 3 H u0 p0 c0 {2,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + + +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 16, + label = "CH2NHX", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.339064957333164, 0.017984789974791308, -8.00999739794076e-06, -2.618487350352363e-09, 2.589055391050799e-12, 5067.0765912224015, 4.139062173736705], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.264096660326569, -0.009024670360010046, 1.603007829987153e-05, -8.50179159057831e-09, 1.516712565272404e-12, 2318.7111149044067, -47.2020183609326], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 57.54 and 70.14,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 17, + label = "CH2CH2X", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3072036645842438, 0.01659608503634022, -1.6559439093992738e-06, -8.536435228137193e-09, 4.498174256506795e-12, -1280.8588556629882, 1.009881570836706], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.18422183254375, -0.011502116906894708, 2.0395036676725923e-05, -1.0788035133151806e-08, 1.9199773506716312e-12, -4380.563556626077, -55.65810392016752], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 18, + label = "XNXNCH3", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9091569530767527, 0.021534830198183502, -9.823273489797482e-06, -2.1902815248410317e-09, 2.4632884575771012e-12, 7224.572127586366, -8.927460895917271], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.863868938314901, -0.010727738459663648, 1.9186852775258245e-05, -1.0276919774530943e-08, 1.8476571148202874e-12, 3875.888213893726, -70.90072627641865], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 19, + label = "XOXONXO", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 X u0 p0 c0 {7,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {6,S} +6 N u0 p1 c0 {4,S} {5,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5500191363144759, 0.030684226099592187, -3.992253190972934e-05, 2.527832128135075e-08, -6.33311174031863e-12, -11139.490803174014, 4.895491072876913], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.242174539611717, -0.0029122593036831506, 5.3920077627840435e-06, -3.0311929831640128e-09, 5.661928516608506e-13, -13440.732414605254, -43.40465240510281], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 71.1 and 71.28,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 20, + label = "XCH2CH2OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.9451889695780322, 0.0395654328931119, -3.0393090947232115e-05, 9.792899750403322e-09, -1.9579980287692995e-13, -30405.63209384592, 13.106508558809036], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.78476659331341, -0.01522268158084659, 2.7096914983407928e-05, -1.4411830934704772e-08, 2.577083862658171e-12, -35408.259791801465, -82.85730670189777], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 93.4,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 21, + label = "XCCHCH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.2548024158707316, 0.037684796166005466, -3.935386042967999e-05, 2.167083364932704e-08, -4.778591670930258e-12, -752.67952920112, 4.101812082811877], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.93650714845121, -0.010360500448075585, 1.8520764227145175e-05, -9.908387788856631e-09, 1.7799921601873581e-12, -4629.793745435195, -72.84129128083454], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 22, + label = "XCCH3", + molecule = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.45723412880679587, 0.02222624102464355, -1.667214371225305e-05, 5.7213606113744865e-09, -3.993230911289944e-13, -11043.637207150816, -2.2732381499886802], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.307104591573854, -0.009366253405579311, 1.671500714924329e-05, -8.92182977096838e-09, 1.5993403971733366e-12, -13965.245844046643, -57.941171527260124], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {3,T} + 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 3 C u0 p0 c0 {1,T} {2,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]}, + """ + 1 X u0 p0 c0 {2,T} + 2 C u0 p0 c0 {1,T} {3,S} + 3 H u0 p0 c0 {2,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]}, + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 23, + label = "OHXCNH2", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 N u0 p1 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.9101484590607176, 0.03643406385183677, -4.2297594830785964e-05, 2.6415099718036338e-08, -6.6956047343197755e-12, -35254.17634198537, 8.346388315245013], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.917016607678658, -0.009266546203339028, 1.6416408390533058e-05, -8.660232696499291e-09, 1.5391694473332586e-12, -38680.492520939886, -61.19159179726639], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 35.97 and 69.6,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 24, + label = "XCH2XCOH", + molecule = +""" +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.370078260424586, 0.04528794010589457, -5.4441980887469694e-05, 3.4322575160957935e-08, -8.711860964962503e-12, -25028.719154091246, 8.336950553327528], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.054531012395937, -0.009769436336891313, 1.7438334882380193e-05, -9.305563906976561e-09, 1.6687295030874617e-12, -29053.828788761828, -74.0554468927241], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 25, + label = "XCHCH2CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.6079274247270745, 0.03650728493459534, -1.730284393990231e-05, -2.6326843629503705e-09, 3.7728846009307856e-12, -9100.71629168968, 11.71799318595686], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.686830596872912, -0.018861777399497785, 3.369444181720986e-05, -1.8017040345429176e-08, 3.234259138790567e-12, -14756.22431056608, -93.34003419151713], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 74.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 26, + label = "XCHXN", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.153325540996552, 0.02312970459588002, -3.289593386747707e-05, 2.4411428167422815e-08, -7.243660680421592e-12, 7438.270186495325, -1.78965725929846], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.537086412571102, -0.0038577605328397446, 6.934780930064668e-06, -3.733044726040129e-09, 6.73801672644831e-13, 5723.962699519195, -38.320637292489366], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 27, + label = "NHXCXNH", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {6,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 N u0 p1 c0 {2,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.7583066021087024, 0.042026433882833746, -5.6007583462955245e-05, 3.82518539347976e-08, -1.0409422587901935e-11, 6416.114706030231, 5.853459681963642], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.077462846206894, -0.0069399438622416995, 1.2365219150313984e-05, -6.576520786905656e-09, 1.1767578172919309e-12, 3162.4575252163177, -62.89442685237472], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 28, + label = "XCH2CH2CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.57898119013432, 0.03719159811617113, -1.2289813625810333e-05, -8.771769815563645e-09, 6.040393726449315e-12, -16729.95894363798, 1.472802312564843], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.536388899291097, -0.021593248247107222, 3.85299146386458e-05, -2.0569187126602726e-08, 3.6875590468852025e-12, -22972.894009237007, -113.39909883135287], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 29, + label = "XNXCO", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2626202352689602, 0.023970714358677106, -3.5780723619742495e-05, 2.6941757996307356e-08, -8.087013323731892e-12, -11006.272709747118, -6.660739184973378], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.2901309587184, -0.0024479468693755285, 4.5124918164406676e-06, -2.513106859133e-09, 4.65786600128497e-13, -12602.368402143285, -41.25292166884209], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 30, + label = "XCXCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.7981611203722376, 0.032699651187770046, -4.2566267050901004e-05, 2.9154268374034755e-08, -8.035869472649143e-12, -981.598852018363, 5.8480974735541835], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.43020619567617, -0.006459541211980741, 1.1544864226387672e-05, -6.169040761124964e-09, 1.107133468924275e-12, -3665.1870318123556, -50.122403724130024], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 31, + label = "XCHCH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.3088630108107428, 0.028391709265768027, -3.0151763875375893e-05, 1.7719766305901612e-08, -4.275930323825351e-12, 2890.215065821995, 1.0285749140171498], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.348630310715528, -0.008905561261519528, 1.584617033231733e-05, -8.417565820461161e-09, 1.5032448006054834e-12, -72.78972125371183, -57.93258243300082], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 32, + label = "CHCHX", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {2,T} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4723910057100326, 0.027761518099646696, -4.488254133969756e-05, 3.681377833423921e-08, -1.1613241694446062e-11, 21967.464262587568, 2.4118102932294203], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.532285266564477, -0.004937813113588516, 8.640818028709763e-06, -4.462037702098812e-09, 7.786519258654072e-13, 20256.691103903835, -36.665683365826], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 90.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 33, + label = "NH2NH2X", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8809039914295416, 0.018320066409276657, -5.853319874332877e-06, -4.761989758924705e-09, 3.300725492367627e-12, -826.6412044019955, 1.698875122279139], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.862710856228627, -0.01120309190514449, 1.9721635285657975e-05, -1.0314969449145613e-08, 1.820101472219746e-12, -3887.4842387359877, -55.20392925126269], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 78.71,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 34, + label = "OCNHX", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5496448536768117, 0.018460052664930764, -2.420013043958681e-05, 1.734750800770796e-08, -5.04183408283732e-12, -19738.429102419694, -4.24774323354594], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.099133921015243, -0.004400167983064868, 7.814523835520559e-06, -4.134661955109478e-09, 7.364131855299469e-13, -21314.466233765193, -36.920955898799505], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 26.05 and 32.19,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 35, + label = "XCH2XCH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.498423782159121, 0.0474505594410462, -6.331785137282016e-05, 4.414455225307518e-08, -1.2310077748727977e-11, -2411.5029453336074, 16.950244704069053], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.436432157703537, -0.009004093591465648, 1.6092779285333615e-05, -8.599467844927082e-09, 1.5431087837697012e-12, -6173.874870323905, -62.25645943135913], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 36, + label = "CH2OX", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.152111069111733, -0.0005487136273772019, 1.6858931205052016e-05, -1.8335787125524252e-08, 6.296303839543154e-12, -18010.214419124015, -11.442038340089166], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.405125044308313, -0.0069021689869445116, 1.2352154573210491e-05, -6.623629729186611e-09, 1.1913644594177635e-12, -19491.293310315763, -34.841792023764626], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 51.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 37, + label = "NH2XCNH", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 H u0 p0 c0 {4,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 N u0 p1 c0 {5,D} {7,S} +7 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.732877600588691, 0.032263436494000416, -3.779591319510644e-05, 2.3986557358586064e-08, -6.1615645684535194e-12, -968.2075242978414, 1.358875658034778], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.00012320321141, -0.008557071716915946, 1.5075778926318001e-05, -7.885502242007916e-09, 1.3920655190096632e-12, -3991.8075126146696, -60.25998041684972], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.45 and 56.05,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 38, + label = "HCOOHX", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3569778757199953, 0.016581801883417895, -8.932474616790587e-06, -5.965905632470024e-10, 1.6571137589950335e-12, -47308.023838223926, -0.5431885341088076], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.047788305582113, -0.007242739512152523, 1.290909747557425e-05, -6.880213112520502e-09, 1.2328951816120001e-12, -49711.33824829413, -45.47282931613026], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 39, + label = "CH3OHX", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.0573753449463164, 0.01286243878960689, 4.849272541943912e-06, -1.3599710788744057e-08, 5.968999350557005e-12, -30311.486382253264, -12.43589373878602], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.113485231224725, -0.011408786351120009, 2.0203000713092304e-05, -1.0664783051023778e-08, 1.8954586961368203e-12, -33268.916892097055, -65.26660291889917], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 40, + label = "XCXC", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.25761219966251164, 0.01938117613251084, -2.996922361248021e-05, 2.2777230292001347e-08, -6.8267985241454504e-12, 28603.240091191077, -2.704184347702303], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.608147766904769, -0.0014237767361481668, 2.6419854059303414e-06, -1.4829002076982852e-09, 2.7654025856037765e-13, 27429.14282052521, -28.854150827357866], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {3,D} + 2 X u0 p0 c0 {4,D} + 3 C u0 p0 c0 {1,D} {4,D} + 4 C u0 p0 c0 {2,D} {3,D} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 41, + label = "XCXCHXC", + molecule = +""" +1 C u0 p0 c0 {5,T} {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,T} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9682768211207824, 0.04821228035833279, -7.020388155243452e-05, 5.07019375283792e-08, -1.4459936798820567e-11, 20989.563730581798, 14.062551380934828], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.256195376093228, -0.005010585064278847, 9.09125751045964e-06, -4.959987133059913e-09, 9.052420251220165e-13, 17787.25662428015, -55.908645457779606], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 42, + label = "XCHXC", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.590355919069934, 0.028202952669437616, -4.319208631239718e-05, 3.320671683572305e-08, -1.0016173961611189e-11, 17113.544130645616, 0.22478511701380643], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.592987760441739, -0.003510015504528057, 6.290997253182512e-06, -3.3685267504343616e-09, 6.056105534205311e-13, 15311.777343123224, -39.79602226038769], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {3,S} + 2 X u0 p0 c0 {4,D} + 3 C u0 p0 c0 {1,S} {4,D} {5,S} + 4 C u0 p0 c0 {2,D} {3,D} + 5 H u0 p0 c0 {3,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 43, + label = "NH2XCNH2", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 H u0 p0 c0 {4,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 N u0 p1 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.44425495219864597, 0.03514342060651483, -3.825195132451639e-05, 2.319549644050104e-08, -5.754601021054693e-12, -14128.379102977597, 1.982806836885361], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.745137086884194, -0.011132962587886342, 1.9585105275320877e-05, -1.022169441323885e-08, 1.8010342925635519e-12, -17726.917856363652, -70.19617753909878], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12.72 and 84.97,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 44, + label = "XOOH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7253409244789397, 0.014265181170639244, -2.2141036425093912e-05, 1.715977168377431e-08, -5.148141592865579e-12, -10262.389555752692, -5.8800571706788265], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.853405311079901, -0.0020628194416833037, 3.5777099227838903e-06, -1.8218829904511497e-09, 3.1470295920366487e-13, -11146.524327342462, -25.965581204091627], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 45, + label = "NHCNHX", + molecule = +""" +1 X u0 p0 c0 +2 H u0 p0 c0 {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8461526291075379, 0.030516791280725722, -4.1881736602276666e-05, 3.038458802712859e-08, -8.77241924472142e-12, 8892.833885625414, 1.700633417777759], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.071578543818658, -0.006359519644350275, 1.122398548687906e-05, -5.882501528205005e-09, 1.0398332318213258e-12, 6507.977963925237, -48.97468981126842], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 24.23 and 51.07,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 46, + label = "NH2NCH3CH3X", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {6,S} {7,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9579285228368597, 0.03417772791769032, 2.8267220648699003e-06, -2.457698177049797e-08, 1.1560069899609181e-11, -3869.2198522316385, 2.1103754351703756], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[24.884340014131855, -0.025217720437181054, 4.491339708311578e-05, -2.3913101465419666e-08, 4.278551439861367e-12, -10836.46522315959, -123.21622282526225], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.85 and 59.82,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 47, + label = "XNNH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5564370461873773, 0.024881903355254725, -3.188390767026589e-05, 2.1907635272799272e-08, -6.062373544127778e-12, 10135.826893224556, -4.0963725142147105], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.380928480069938, -0.005719365098309717, 1.009788869879846e-05, -5.296770422021596e-09, 9.370128013106177e-13, 8019.261717720301, -48.12514088667], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 48, + label = "XOCH2CH3", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4610643361458545, 0.025330937651535084, -2.952442486932989e-06, -1.2660199484314385e-08, 6.611412080923329e-12, -24805.098009136753, 3.4586306168646175], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.750183996525017, -0.016155448096907526, 2.8860319423811855e-05, -1.5435830592843934e-08, 2.7715473667714806e-12, -29493.398045580136, -81.59744036597324], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 92.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 49, + label = "H2C(XO)XO", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 O u0 p2 c0 {2,S} {7,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.36992005380184995, 0.028658553459045617, -2.7893650477070972e-05, 1.365264345505228e-08, -2.5391260047595702e-12, -30533.3454375843, -0.3700132312478832], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.223394933664462, -0.007741656718226097, 1.3941833379523655e-05, -7.541925855989244e-09, 1.366694747096425e-12, -33614.39833695342, -60.680047408876725], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 50, + label = "XCNH2", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5846710296946194, 0.021387565980468766, -2.6680173457627973e-05, 1.8085999289419217e-08, -4.9546828517619085e-12, -7436.838079350493, -8.566469520709774], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.40654432318191, -0.00539963874156887, 9.490941400863514e-06, -4.944501452456702e-09, 8.700344601728661e-13, -9329.465574900769, -47.67575450989249], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 51, + label = "XNXCOH", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 O u0 p2 c0 {4,S} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2803796894037913, 0.02614640142738547, -3.3204738620197315e-05, 2.17354976395738e-08, -5.739491001152499e-12, -14128.2002322002, -6.266953809472011], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.200433121117815, -0.004387978314767232, 7.853842788245606e-06, -4.205148239053619e-09, 7.568997794706727e-13, -16281.374282119961, -50.85662668887936], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 52, + label = "XNCH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.6873624979846867, 0.02132348587051325, -2.3360423647016946e-05, 1.4597562040876269e-08, -3.850954977215968e-12, 5488.966504681735, -4.107438891922268], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.374614883023785, -0.006606541562999505, 1.179735866599913e-05, -6.2973629228668596e-09, 1.128962721984746e-12, 3275.2147664892946, -48.04572057440734], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 53, + label = "XCH2XCCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.7274687151788672, 0.049119357377887446, -5.721657999929561e-05, 3.620716070238383e-08, -9.375816653272977e-12, 1266.5062745649554, 9.215098033048262], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.965381125832987, -0.012665119421307415, 2.2613287770754012e-05, -1.2071207364431159e-08, 2.164310601675397e-12, -3382.494524485268, -84.83323367938382], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 54, + label = "XNXCNH", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.14058757860282445, 0.0339593145441138, -4.877974346793553e-05, 3.545526738280943e-08, -1.0228438823198347e-11, 16315.888986273174, -0.9856408051883303], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.244766688874416, -0.004423018106424232, 7.94050099726946e-06, -4.265908347437528e-09, 7.694708249044139e-13, 13945.66489193781, -52.212001654461716], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 55, + label = "XCCHO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.1548843096330083, 0.024665053123515933, -2.7882933372644482e-05, 1.674351734080543e-08, -4.172550802331409e-12, -17579.595194694375, 5.361958269400905], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.176483494605419, -0.005390085960629095, 9.767411090315341e-06, -5.327185556465479e-09, 9.71578911886277e-13, -19944.658496372707, -41.79601155058337], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 20.1 and 76.7,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 56, + label = "XCOH", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2813895297009909, 0.023606108580225396, -3.32958999415923e-05, 2.359375866261309e-08, -6.5998806242871875e-12, -26338.947226823897, -2.8493646381442304], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.5727769500641555, -0.0031657845857092286, 5.618119269741751e-06, -2.968319410170091e-09, 5.286839827333997e-13, -28000.921204539423, -38.82971614948833], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 57, + label = "XCXCO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 X u0 p0 c0 {2,S} +5 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8975799898301388, 0.024674325054387276, -3.7013627254013554e-05, 2.820733239221419e-08, -8.568603144806883e-12, -12291.197588980347, -4.673117509058805], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.17818491600952, -0.002748730322506742, 5.0529761150264075e-06, -2.80344987594243e-09, 5.180262050244086e-13, -13947.106252653144, -40.510730844422696], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 58, + label = "H2C(XO)OCH3", + molecule = +""" +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.680794872389105, 0.031212634423942055, -8.078943332836512e-06, -1.0837702535713005e-08, 6.4822065381566345e-12, -42938.96019157139, -5.807840673061104], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[20.413219230004987, -0.017360182930587425, 3.107644830157294e-05, -1.6671325208916026e-08, 3.00083057386381e-12, -48282.09222223303, -103.39683749805015], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 59, + label = "ONOHX", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} + + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0356460517609796, 0.024037644863322157, -3.107154442970579e-05, 2.127465910347592e-08, -5.936338916055722e-12, -17011.574868367785, 0.8423575722048966], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.320908348369045, -0.004524717722003204, 8.146707072951768e-06, -4.398961272374802e-09, 7.961302458547478e-13, -19016.495111618435, -40.56221379280525], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 29.74 and 57.23,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 60, + label = "NH3X", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5632758919585985, 0.014266198380516518, -1.297395417218e-05, 7.268783904885332e-09, -1.6907465693521607e-12, -15060.266506077436, -4.452591958023614], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.417079534292768, -0.007111067690577012, 1.2402771045542844e-05, -6.3880652311414095e-09, 1.1128397777111e-12, -16830.85050417842, -39.256700328655924], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 61, + label = "XCN", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7671501926646207, 0.004179533631941145, -5.164607743638101e-06, 4.281739579109777e-09, -1.5327069879359516e-12, 12122.479330228, -16.44866513851015], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.522342266148612, -0.0014872427813327454, 2.711546949928347e-06, -1.4880463699830897e-09, 2.725086073803661e-13, 11656.693933735425, -25.372445299054252], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 62, + label = "XNHCH3", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5872221349012045, 0.021884270599099157, -9.092121797012328e-06, -3.2012964852407535e-09, 2.9345614276199e-12, -4861.96701838162, -3.0977138605766337], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.083473779701674, -0.01198298477007132, 2.1302933514614128e-05, -1.130980789728262e-08, 2.0190212524053155e-12, -8346.040194418949, -67.81731223292809], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 63, + label = "XNHCHO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 H u0 p0 c0 {5,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5697161361949867, 0.02688818075889117, -2.5056284180623917e-05, 1.146336855720521e-08, -1.867258641769468e-12, -26386.69968704882, -3.354236050343962], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.974045935513386, -0.007721478316922923, 1.3817672610535578e-05, -7.4052216195143655e-09, 1.33270402028631e-12, -29367.030533744597, -61.470335351211986], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 64, + label = "XCHOH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.50070887996909, 0.020387521081802598, -1.8341243242455437e-05, 8.052130964312552e-09, -1.1760149275079393e-12, -23313.133742896443, 7.422656035871933], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.40355860509355, -0.006564518653398889, 1.1718367467161162e-05, -6.258471900887298e-09, 1.12274947821416e-12, -25643.353761741666, -37.96810045550923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 58.4,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 65, + label = "XCXCCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,T} +2 C u0 p0 c0 {1,S} {8,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,T} +8 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.17029024801610773, 0.0268182450445098, -2.118802075257814e-05, 8.20992879089674e-09, -1.0277651826883892e-12, 5547.584904329878, 4.199457412783353], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.950283389141536, -0.010553854796415922, 1.889093754738386e-05, -1.012621653934156e-08, 1.8215285473882093e-12, 2108.166503557566, -61.34926197134298], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 66, + label = "CH3CH2CH3X", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.1585581863369327, 0.024854007498684647, 1.5352589861863806e-05, -3.2530236035268404e-08, 1.3506761347584495e-11, -22561.107666381675, -8.741377463172444], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[23.283228357038233, -0.024540691481903347, 4.373133656386623e-05, -2.3303694764893882e-08, 4.171502185094242e-12, -28887.594065885365, -120.20180268817303], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 67, + label = "CH2XCCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.729799321094273, 0.04774875974020035, -4.5782720231629656e-05, 2.3451902359183242e-08, -4.784878137047558e-12, -9365.579502232267, 9.23473895211129], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.856640051434304, -0.015730966508547484, 2.8107689274754105e-05, -1.502763849849372e-08, 2.6975400904649e-12, -14718.890683598103, -95.48091574101521], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 68, + label = "XCH2CH2XCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.876498538219424, 0.050410961179657245, -4.037089364111962e-05, 1.4788252070062394e-08, -1.2397132463947148e-12, -12094.557906245042, 15.749957186446128], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.660127704274004, -0.018925442308153313, 3.3821160292992076e-05, -1.8093152908561352e-08, 3.249415043434457e-12, -18371.141462846994, -104.75673421506201], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 69, + label = "CH3OCH3X", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3727155297520173, 0.011948614721576689, 2.7150442893396317e-05, -3.885262821261e-08, 1.4940585792720143e-11, -31095.273264142248, -7.758943923505084], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.516662011189382, -0.019074667402888438, 3.401223628625084e-05, -1.8145941051450386e-08, 3.251440881733763e-12, -35853.68595572452, -88.7571775732124], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 67.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 70, + label = "OHXCNH", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.25359747125502013, 0.03316645059515096, -4.2635363743570896e-05, 2.8610013767743077e-08, -7.693956409845132e-12, -20564.392376735625, 5.808127430174561], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.171428937865954, -0.006471958666490914, 1.148563702969594e-05, -6.073125879012102e-09, 1.081565316164111e-12, -23294.86717963766, -51.16808406751664], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 15.1 and 62.25,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 71, + label = "CH3XCHXCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.3443421445817303, 0.04526677297402831, -3.344769958431689e-05, 1.0361238140271254e-08, -1.3049751954688255e-13, -15477.226706177851, 8.41337917748708], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.655419044313952, -0.018621890585014664, 3.322656264203289e-05, -1.7733435491462823e-08, 3.1788162559847158e-12, -21395.604538174768, -104.46649209889019], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 72, + label = "XCH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.230071397663444, 0.02922230492068527, -4.331550102355607e-05, 3.3142820009992894e-08, -9.964716603519656e-12, -626.7608393507137, 8.30175060971999], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.834593051930907, -0.005149254345543626, 9.154900952399453e-06, -4.8491696136799125e-09, 8.637658608321683e-13, -2663.4787347679558, -36.22149889077965], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 73, + label = "XCHCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.04254935440883842, 0.027932823795898315, -3.942775135867983e-05, 2.937991628387392e-08, -8.786789264602963e-12, -10082.468208058068, 4.03640870027108], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.117733506574382, -0.005002050286644842, 8.996340998406024e-06, -4.846541563089684e-09, 8.752661556523988e-13, -12207.376060290822, -40.93660920332789], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 38.0 and 95.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 74, + label = "XCHXCXC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,D} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.9848871326035258, 0.03601483344827752, -5.0652436068441856e-05, 3.628432243992061e-08, -1.0380463210322537e-11, 26973.20102018257, 1.6647093356298557], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.257823446292662, -0.0048651367784269565, 8.797725025607717e-06, -4.777700946316846e-09, 8.686587296736319e-13, 24369.436648515562, -53.96723369238215], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 75, + label = "XNCH3", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4987376583938574, 0.020575203329311727, -1.2687807227592196e-05, 2.0580218649546865e-09, 8.052493799963351e-13, -3245.3605878577328, -3.116352064255457], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.222910672801934, -0.009612822436863976, 1.7159491347730213e-05, -9.163523736890461e-09, 1.643349158286699e-12, -6186.8537994822145, -58.400948082693645], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 76, + label = "XNNO", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.366212466475686, 0.019020755329734976, -2.6531539297715955e-05, 1.901896765411244e-08, -5.525648718992467e-12, 9332.95320120936, -10.664663135943652], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.334162438965064, -0.002320014384334396, 4.27361527366728e-06, -2.380223420103809e-09, 4.4120752542054135e-13, 7923.429748298386, -40.31025900442854], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 77, + label = "XNHXCO", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.6717552649086471, 0.024196114205772633, -3.0224133412150824e-05, 1.9895414249105653e-08, -5.3401890565958715e-12, -21112.8665572529, -7.690249213748317], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.180353531463835, -0.004638294019722697, 8.319828024271381e-06, -4.468738796550366e-09, 8.05812511578085e-13, -23190.40990875528, -50.318252342490425], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 78, + label = "XCHCHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.19305972258692997, 0.028838444208012237, -1.1311643252938327e-05, -5.046714820348226e-09, 4.143908328919645e-12, -3191.171920982836, 4.760705180598958], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.77750346417998, -0.015741210151712794, 2.8070455953176596e-05, -1.497215425395219e-08, 2.6824591745406734e-12, -7839.505195474895, -81.23812676790907], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 79, + label = "XO", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.29447758737461366, 0.014416268368780336, -2.6132274716597896e-05, 2.19005960702076e-08, -6.980197262178007e-12, -13066.562285947317, -0.1994364663449193], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.902441066530188, -0.00033857631003595914, 6.433642615608704e-07, -3.663229139884261e-10, 6.900876877074478e-14, -13654.383053304307, -15.255938164267217], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence = { + """ + 1 X u0 p0 c0 {2,D} + 2 O u0 p2 c0 {1,D} + """: { + model: Polynomial, + enthalpy-1st-order: -0.04321765, + enthalpy-2nd-order: 1.04225839, + enthalpy-unit: eV + } + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +XO coverage dependence obtained from "Detailed Microkinetics for the Oxidation of Exhaust Gas Emissions +through Automated Mechanism Generation" by Bjarne Kreitz, Patrick Lott, Jongyoon Bae, Katrín Blöndal, +Sofia Angeli, Zachary W. Ulissi, Felix Studt, C. Franklin Goldsmith, and Olaf Deutschmann +ACS Catalysis 2022 12 (18), 11137-11151 +DOI: 10.1021/acscatal.2c03378 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 80, + label = "CH3XCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2303812875933364, 0.021364197591551247, -1.0987964053318556e-05, -4.0854759822882103e-10, 1.7279200745627597e-12, -32282.401311062615, 0.4124679531891413], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.896110212786931, -0.010602930836050555, 1.8955766424558903e-05, -1.014588758269268e-08, 1.8229290835573665e-12, -35530.476320764086, -59.95424168175581], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={""" + 1 C u0 p0 {2,D} {3,D} + 2 O u0 p2 {1,D} + 3 X u0 p0 {1,D} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 23.8 and 88.9,where replaced by the 2D gas model. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 81, + label = "XC", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.9435117412246647, 0.019776748061822925, -3.3633669965892776e-05, 2.69027205608612e-08, -8.279588621352525e-12, 8836.270428209267, 7.174711632768557], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.8134790637397984, -0.0006939624330756862, 1.3030903022972307e-06, -7.38705282440372e-10, 1.3879664369318713e-13, 7895.727522447026, -15.57387405331816], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {2,Q} + 2 C u0 p0 c0 {1,Q} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 82, + label = "CO2X", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.009596244858614, 0.013359762089486851, -1.6230395188513717e-05, 1.1002958821921981e-08, -3.144849384765542e-12, -48891.55547144392, -2.5929267513391157], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.982981854268909, -0.003098712112713326, 5.6288267144297645e-06, -3.0784726583392297e-09, 5.624487853420682e-13, -50143.21304469151, -27.65200824753493], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 10.8 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 83, + label = "H2X", + molecule = +""" +1 X u0 p0 c0 +2 H u0 p0 c0 {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.864064029783179, 0.0007534567621938237, -1.6557146443906212e-06, 1.5522321845571488e-09, -4.4678199899427846e-13, -3929.484853353702, -8.85806483523984], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.068797059263744, -0.0004958074785788374, 6.592350997545732e-07, -1.7259805793240392e-10, 7.629710642176063e-15, -3940.910458467904, -9.719180644962087], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 84, + label = "ONNCH3CH3X", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.997163459676221, 0.025096367875411075, 1.3273981270537233e-05, -3.2292476608538905e-08, 1.3906144966522682e-11, -4427.7643616402875, -7.722032869612473], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[23.93148816741965, -0.020915959681285554, 3.737406290573611e-05, -2.0002143005338437e-08, 3.5937325770765385e-12, -10399.386759012588, -112.97985763374597], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 41.92 and 44.79,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 85, + label = "XOXO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S}""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2231431046088153, 0.01834145979288753, -3.038634051719904e-05, 2.3891593837292015e-08, -7.2681380168047015e-12, -7574.588250250176, -5.827717145830172], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.792957355107627, -0.000775278020373442, 1.4507039279134061e-06, -8.206168955010979e-10, 1.5395183363812744e-13, -8504.747029379607, -27.814778952989386], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 86, + label = "CH3NXNOH", + molecule = +""" +1 X u0 p0 c0 {7,D} +2 N u0 p2 c-1 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p0 c+1 {1,D} {2,S} {8,S} +8 O u0 p2 c0 {7,S} {9,S} +9 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.2298213432217238, 0.02857063804125655, -1.496333096725277e-05, -5.176144688234251e-10, 2.3810124389470935e-12, -2062.3713241674186, -3.8813822966699973], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.662164907289366, -0.013767036681277524, 2.4610325704575188e-05, -1.317144779378733e-08, 2.3665202505494713e-12, -6350.739648656845, -83.71182114305013], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 11.99 and 57.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 87, + label = "H2NOHX", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3799277144153752, 0.017751048374544384, -1.2085009646792297e-05, 2.5391485883052004e-09, 6.810061003660516e-13, -12454.535457958238, -0.2827546322895884], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.249398692011312, -0.007938517464891128, 1.394200118309795e-05, -7.265191809821805e-09, 1.2784305304423827e-12, -14823.293578950015, -45.75607181654314], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 21.45 and 69.68,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 88, + label = "XCH2XCH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.671928380296754, 0.03806453544601215, -3.824364034033048e-05, 2.0402333100490047e-08, -4.2892849768500005e-12, -9344.348999242991, 10.504117350751589], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.22900797879716, -0.011870677654334062, 2.11521841314246e-05, -1.1264170391874369e-08, 2.0156707850116316e-12, -13420.652244696717, -70.11909663641367], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 89, + label = "OCHNH2X", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 N u0 p1 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9695826145588105, 0.020522910467802736, -1.1621303537285643e-05, 6.215947121188319e-10, 1.3989988265619881e-12, -30660.778518958195, -2.354813787499431], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.866079513329586, -0.009800423892010647, 1.7404572685183046e-05, -9.223255361972795e-09, 1.6448101392275288e-12, -33658.8500559887, -58.594587650619204], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 29.77 and 83.13,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 90, + label = "XCHXCHXCH", + molecule = +""" +1 C u0 p0 c0 {7,D} {2,S} {4,S} +2 C u0 p0 c0 {8,S} {1,S} {3,S} {5,S} +3 C u0 p0 c0 {9,D} {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.928547982226252, 0.055347224152330024, -7.064619241191545e-05, 4.678540699667859e-08, -1.2437677666673803e-11, 5292.949773035705, 18.28104899467152], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.083440579108537, -0.010265272318696563, 1.8411704037878588e-05, -9.893058752235126e-09, 1.7833995421376626e-12, 726.644959415662, -76.6280144936056], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 91, + label = "XCHXO", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8730945145744824, 0.01932591651963461, -2.4337288058073702e-05, 1.6132669529287834e-08, -4.3452685233347906e-12, -20446.61949648703, -2.940430061881125], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.634552929378818, -0.00373565753306562, 6.726647908112743e-06, -3.634375865529283e-09, 6.579565431917768e-13, -22090.819871604435, -36.77911518578289], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 92, + label = "XCNH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.057365593707134, 0.018785524577517754, -2.938071828696827e-05, 2.3501879626712106e-08, -7.340233774627739e-12, 1799.1466616377027, -10.421533427695135], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.609520992494424, -0.002985913866322768, 5.278296555000554e-06, -2.7673936978931187e-09, 4.893077530618933e-13, 581.1155630611138, -37.53349411092843], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 93, + label = "XCCHXCH2", + molecule = +""" +1 C u0 p0 c0 {7,D} {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.325697207973752, 0.052276209808796874, -6.524821177224823e-05, 4.254893570548873e-08, -1.1179374992415796e-11, 2784.160615160395, 15.786103875881018], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.035499648684327, -0.010328872436853105, 1.85144275765406e-05, -9.939823448763025e-09, 1.7906302020390325e-12, -1667.1861519303275, -76.07103631506996], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 94, + label = "XCHXCXCH", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,D} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,D} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.338354442903763, 0.054935658346410024, -8.043484188784984e-05, 5.942975881630762e-08, -1.7339191803730213e-11, 12568.267830923005, 15.17531455869554], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.219609316633798, -0.007225593312563003, 1.2980724661474071e-05, -6.981190875436321e-09, 1.259479238125277e-12, 8835.410932328874, -66.26226315601645], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 95, + label = "CH4X", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.854963190191201, -0.005541352146191829, 3.011981211984818e-05, -2.992259178960762e-08, 1.0050251495844049e-11, -14354.343236663533, -9.256212644947741], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.541393802389278, -0.010402513459215392, 1.8377740057320232e-05, -9.667651326969172e-09, 1.712113796559036e-12, -16092.27674730979, -35.56384349771318], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 96, + label = "XCHCH3", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0296505618963183, 0.030564388351008547, -2.573339947448623e-05, 1.1293814582996451e-08, -1.8218102198128518e-12, -6451.163800184483, 2.661800407957176], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.238947633456396, -0.012066243521202133, 2.1530927686058267e-05, -1.1489308805950374e-08, 2.0590196854474402e-12, -10239.60691342871, -70.2795488210599], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 97, + label = "HC(O)XO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.654522187759569, 0.015399204618219127, -1.0183843920249032e-05, 1.7530408697863282e-09, 5.796142718035787e-13, -38399.498068624336, -11.08112248928635], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.183628084500272, -0.0054815561428007975, 9.935047020584658e-06, -5.424764871503284e-09, 9.90183936538719e-13, -40482.1830627576, -49.97906870532997], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 98, + label = "CH3XCOH", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.2647794270171597, 0.030351793367030033, -2.0473808973331654e-05, 4.470368545264202e-09, 8.498142387679998e-13, -32512.740720895657, 6.533217326591428], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.898907986176589, -0.012891086688642686, 2.299990260511306e-05, -1.2274830910706834e-08, 2.2004947587732965e-12, -36630.06153907625, -71.46373716229328], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 58.0,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 99, + label = "XCHCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.2534252592930923, 0.03273023230971289, -3.7549336347651624e-05, 2.3211474977732365e-08, -5.930848056387698e-12, -14127.15157149639, 9.926635513532794], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.179450910712191, -0.0077980928248902875, 1.4043712561806583e-05, -7.591809088068108e-09, 1.3748360645524598e-12, -17253.863951757397, -52.78348947784657], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 98.6,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 100, + label = "XCXCHCH3", + molecule = +""" +1 C u0 p0 c0 {8,T} {2,S} +2 C u0 p0 c0 {1,S} {9,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,T} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.158935515063618, 0.03704251468301276, -3.123325289305005e-05, 1.299532108851229e-08, -1.8017602107366419e-12, -7290.124014882366, 2.959115564892998], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.804654358443338, -0.013393436414739883, 2.3947520166646413e-05, -1.2818034648818227e-08, 2.3031836911431005e-12, -11796.97920545514, -83.79743142943462], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 101, + label = "XCNO", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T}, {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3606812055829094, 0.014165741119406038, -1.8920034876906727e-05, 1.3801135001197637e-08, -4.178697974398651e-12, 5624.946356042613, -5.695726443073275], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.2138098621097955, -0.0025695692655428436, 4.704895113594066e-06, -2.598842889969052e-09, 4.785316546892411e-13, 4433.044775463999, -29.994754260294286], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 67.9 and 67.9,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 102, + label = "CH3NH2X", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9288908469196022, 0.01631863837581355, 6.612707436873752e-06, -1.790283949866309e-08, 7.848203527005099e-12, -16303.104806600682, 1.6939949071612705], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.774417869034094, -0.014595526992164157, 2.584779642414162e-05, -1.364659883617138e-08, 2.4255122231087387e-12, -20082.767378659264, -65.80621537833719], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 95.95,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 103, + label = "XNNH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.13128416112695, 0.018402879969436646, -2.427790252895168e-05, 1.7224366790096025e-08, -4.97078537901173e-12, 16308.708626109817, -5.779500557674478], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.494135186661154, -0.0037972448834479857, 6.797285997298148e-06, -3.6381810422527367e-09, 6.538477544376298e-13, 14778.234182998638, -37.52196340150498], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 104, + label = "XNN", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D}, {3,D} +3 N u0 p2 c-1 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8633034847803445, 0.00447274134417627, -7.657893264373758e-06, 7.56655396753431e-09, -2.8240306758178458e-12, 2100.92849892217, -7.401141450695354], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.411397333558405, -0.0016031848947045287, 2.888008716702244e-06, -1.5563243370502838e-09, 2.807780377934843e-13, 1735.2549426497226, -15.027262402150276], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 56.8 and 56.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 105, + label = "XCHXCHCH3", + molecule = +""" +1 C u0 p0 c0 {9,D} {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,D} +10 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57393752382407, 0.04773994433496034, -4.598075902632074e-05, 2.3513577988467583e-08, -4.74549935705454e-12, -8370.226345852034, 9.441573771652568], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.90804583938127, -0.01554928042668577, 2.7772972432876872e-05, -1.4841545994282823e-08, 2.6631345649390127e-12, -13685.120270011297, -94.69771305042104], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 106, + label = "XOCHCH2", + molecule = +""" +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.2993590289976177, 0.03629507505554338, -3.944363019386016e-05, 2.3073417087596162e-08, -5.5051741108559596e-12, -12642.136403759114, -0.5242651314860174], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.089049634499672, -0.009905139055121031, 1.7696124240999526e-05, -9.456997661392868e-09, 1.6972916504405012e-12, -16284.912288556126, -73.24267899700494], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 107, + label = "XNHXCXNH", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {6,D} +3 X u0 p0 c0 {7,S} +4 H u0 p0 c0 {5,S} +5 N u0 p1 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 N u0 p1 c0 {3,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.465893494328092, 0.040326742804508854, -5.167768077838933e-05, 3.378400977387666e-08, -8.785376186660027e-12, 12181.427581042497, 4.137161831354298], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.15817082968341, -0.006887695723303913, 1.228645402794296e-05, -6.548938302997464e-09, 1.1738112876830724e-12, 8934.603776509859, -63.78765014234281], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 108, + label = "XCH2CHCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.336002996485873, 0.0409549712056197, -3.308969192793541e-05, 1.2340897201466682e-08, -1.0794828237206684e-12, -4231.746092212201, 14.860392314439837], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.749750232948465, -0.015545077687185656, 2.7694700812801267e-05, -1.474786410170757e-08, 2.639181402087929e-12, -9300.48164152424, -82.77154674249263], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 74.2,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 109, + label = "XOXCNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.1382095149591014, 0.0282308858589733, -3.843757277652183e-05, 2.6868220618134602e-08, -7.519333579859374e-12, -13762.759588064393, -5.6223179121642595], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.261943194125891, -0.004316960996473441, 7.734084101523613e-06, -4.1449098034160916e-09, 7.462531399258285e-13, -15902.956870758993, -50.91350552146117], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 110, + label = "OXCNH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3347756970000422, 0.024001944929553876, -2.5656192715494082e-05, 1.4867701069805415e-08, -3.529700979146314e-12, -30934.050864571604, -0.6581568991046858], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.997091214982685, -0.0067959560913868, 1.2045689549684656e-05, -6.359630560617082e-09, 1.1313338890554778e-12, -33390.084026511555, -49.545589544198634], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.01 and 60.96,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 111, + label = "HCO2CH3X", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.376886249031483, 0.017168302158811342, 1.0226301911290717e-05, -2.3112237422527253e-08, 9.759452808223773e-12, -48291.4127099092, -7.590703434367445], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.381507855457443, -0.014838932726415921, 2.6561063767874826e-05, -1.4250111465226413e-08, 2.565178273140125e-12, -52514.014074891384, -81.64682166136448], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 62.9 and 75.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 112, + label = "CH3XNXNOH", + molecule = +""" +1 X u0 p0 c0 {7,S} +2 X u0 p0 c0 {8,S} +3 C u0 p0 c0 {7,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p1 c0 {1,S} {3,S} {8,S} +8 N u0 p1 c0 {2,S} {7,S} {9,S} +9 O u0 p2 c0 {8,S} {10,S} +10 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4985899067737747, 0.03235521512552531, -2.157189765044062e-05, 4.167243773143873e-09, 1.189220221740312e-12, -1408.5020007541907, -0.5266536594811804], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.602521998224887, -0.013353262510873848, 2.379895972007314e-05, -1.2680916803721156e-08, 2.2710689730396306e-12, -5786.144003553916, -83.4000352876333], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 43.28 and 91.29,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 113, + label = "XONH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3860228690548224, 0.01664180070958826, -1.691944848682036e-05, 9.530145472170789e-09, -2.1792604911653112e-12, -4007.991528370623, -0.7177164604384512], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.443713882410815, -0.005684030598010781, 1.0035176681229939e-05, -5.2677814920604205e-09, 9.32181599258653e-13, -5810.448620970849, -36.467218292994794], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 32.89 and 61.93,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 114, + label = "OXNNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9328990041902597, 0.025594416441077662, -2.992923842063736e-05, 1.7922510788053372e-08, -4.3129092664097374e-12, 7182.597001986232, -4.323548803376326], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.189899521001854, -0.004837262777332801, 8.704529743823447e-06, -4.700779187954059e-09, 8.512912467357585e-13, 4886.495764265692, -50.903801324359165], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 115, + label = "XNCO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.909339257180611, 0.015109869204267344, -2.0359935894131893e-05, 1.4975414475927186e-08, -4.539495935412317e-12, -12913.267567461682, -3.189178505591901], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.0796245419535895, -0.002883572108895685, 5.257875948923466e-06, -2.8882221856448178e-09, 5.294849114943783e-13, -14173.989813993268, -29.03240824156009], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 79.59 and 79.64,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 116, + label = "XCCH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3537168320081558, 0.027380497214718674, -3.861263541683069e-05, 2.9270145806938097e-08, -8.860747020350934e-12, 13994.313406765697, -2.856802582598279], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.507386199331888, -0.005965214859330341, 1.0615013047056207e-05, -5.6303433478661636e-09, 1.0041363772917085e-12, 11856.429531010046, -48.1889470991562], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 117, + label = "XCXCCH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.2710400479545125, 0.042753919623597, -5.6165265498022976e-05, 3.844193026667482e-08, -1.0600420168224058e-11, 16249.424017500096, 6.93065379542832], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.129040622997985, -0.0075721888366530946, 1.3601585797108142e-05, -7.320888786774163e-09, 1.3215753793914062e-12, 12813.086132134762, -64.82512253351541], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 118, + label = "XCH2CHO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.528087055181124, 0.02857834721648984, -2.223493897999984e-05, 7.78829680004498e-09, -5.933623265363172e-13, -22437.33404386304, 7.519459865290672], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.978148363086962, -0.010727802631054727, 1.923681044853637e-05, -1.0341449654840112e-08, 1.8645491290890467e-12, -26073.55669194138, -61.77926305676107], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 58.8 and 75.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 119, + label = "XNO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.861978139702, 0.012267712827676622, -1.7731771898190192e-05, 1.3155375661569419e-08, -3.940110211157303e-12, -6275.99064823019, -9.289679054876098], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.603255701316299, -0.0013940149474614871, 2.573609745219915e-06, -1.4363138871988452e-09, 2.6664790772466233e-13, -7148.294106663131, -27.81226494128604], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence = { + """ + 1 X u0 p0 c0 {2,S} + 2 N u0 p1 c0 {1,S} {3,D} + 3 O u0 p2 c0 {2,D} + """: { + 'model': 'polynomial', + 'enthalpy-coefficients': [0.102,0.599,0], + 'enthalpy-unit': eV + } + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +XNO coverage dependence based on "Detailed Microkinetics for NOx-Inhibited Hydrocarbon Oxidation +through Automated Mechanism Generation within Correlated Uncertainty on Pt(111)", under review, +Kirk Badger, Bjarne Kreitz, Patrick Lott, and C. Franklin Goldsmith +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 120, + label = "CH3OCH2OHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3594895290935365, 0.026577920029637908, 4.854347893811019e-06, -2.3300735564299874e-08, 1.080240452560062e-11, -52590.397742976675, -2.7290661309693327], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.248869847069475, -0.019320918938579023, 3.4415805860354394e-05, -1.8332023497245443e-08, 3.281693142243804e-12, -58122.213639117515, -101.87023226406923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 121, + label = "XOC(O)XO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {5,S} +4 O u0 p2 c0 {1,S} {6,S} +5 X u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2607884856984228, 0.029660041183224028, -3.746241988003589e-05, 2.3585704709074063e-08, -5.9791502980121475e-12, -55608.20717342562, 4.317566625811727], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.046792119421534, -0.0035163837471446748, 6.491774135131538e-06, -3.63351596817553e-09, 6.762976607156029e-13, -57983.68076945334, -44.673212142991225], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 89.5 and 92.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 122, + label = "CH2COX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3891834425750581, 0.029211277410396207, -3.686306151947091e-05, 2.577720747368924e-08, -7.388351945821803e-12, -18013.439597681838, 3.258481265545784], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.099152696179464, -0.00740803758014022, 1.3248009828239301e-05, -7.0846351626462554e-09, 1.271765079735496e-12, -20634.004551282353, -50.37066777803927], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 123, + label = "XOH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.6898519796340031, 0.011560723280555569, -1.817207466966703e-05, 1.4019490013326949e-08, -4.134118961468191e-12, -18153.376774706583, 2.129079946916434], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[3.959399298266145, -0.0016598677646833847, 2.8312663882910362e-06, -1.4039369865093347e-09, 2.370107070168396e-13, -18832.111440443205, -13.688872370829205], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 80.8 and 80.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 124, + label = "XCH2CH3", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.11893124833978236, 0.025418106629255515, -9.60813723896004e-06, -4.295184920885645e-09, 3.4643578480313606e-12, -12617.29593360906, -0.7380431667168059], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.060759437781124, -0.014857617902346767, 2.646305942786631e-05, -1.4088105047881865e-08, 2.519977650362168e-12, -16807.888008241818, -78.2120077633692], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 125, + label = "XCH2NH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.45569245573642814, 0.026371170970668587, -2.119315323144256e-05, 8.246547427954872e-09, -8.510583322022998e-13, -9619.360148651629, 6.940776949993572], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.091021176024213, -0.011033050657229601, 1.948440782141599e-05, -1.0237438997912486e-08, 1.8128750369440557e-12, -12934.940051445123, -57.16806380587336], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 76.79,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 126, + label = "XOXNO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p0 c+1 {3,S} {2,D} {5,S} +5 O u0 p3 c-1 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9935249972872466, 0.019188099593394046, -2.429251893386779e-05, 1.547806119453079e-08, -3.999510495247158e-12, -12323.709272889744, 1.4914047355837052], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.3549857194819666, -0.002362712934473869, 4.361156004630767e-06, -2.4396412345899768e-09, 4.538688010482443e-13, -13872.238962628915, -30.368811439276016], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 63.4 and 94.07,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 127, + label = "CH3CHOX", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7686503489171215, 0.01542091036029991, 5.7678671325625765e-06, -1.5827036114196573e-08, 6.751805874198409e-12, -27533.95117046811, -5.059374506169936], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.847750289631566, -0.013358196437016788, 2.3868930992592283e-05, -1.2769340494758564e-08, 2.293053251332945e-12, -31129.859046153855, -68.67480973712077], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 30.5 and 72.0,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 128, + label = "XNXNO", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 O u0 p3 c-1 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3310333521335915, 0.024146766279956305, -3.506378568590779e-05, 2.529021162187046e-08, -7.269035813588719e-12, 15092.726586779507, -6.608641604265827], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.420679967326969, -0.002119675924606964, 3.923915474448427e-06, -2.199549269866415e-09, 4.0981950716182524e-13, 13477.069845866472, -41.56605401170923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 129, + label = "CH3CH2OHX", + molecule = +""" +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4414138418118525, 0.020141859424894347, 1.0044446840284764e-05, -2.463246133813414e-08, 1.0643657854156933e-11, -32356.641014465564, -2.1625230684937087], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.59927922849303, -0.017944234862440914, 3.188095317172687e-05, -1.6915790412408206e-08, 3.018709497642978e-12, -37154.47276142184, -87.27524842158932], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 130, + label = "XNCNH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8242890383969044, 0.02601751304184486, -3.764246912888286e-05, 2.8538893768921333e-08, -8.616190420976025e-12, 16315.132340127682, 0.7718530492042515], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.101367827021647, -0.00456807440908673, 8.155002280320334e-06, -4.3442101951809755e-09, 7.779507962299416e-13, 14406.971221485384, -40.10483055074011], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 54.13 and 75.02,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 131, + label = "XNNCH3", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.2307503242913636, 0.017783672033410882, -5.881554623577392e-06, -3.7124054481140603e-09, 2.534903429637312e-12, 10544.600870403421, -3.175200465880055], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.925749627491374, -0.010525830849765385, 1.881401646140625e-05, -1.0066604762756274e-08, 1.8080352392721393e-12, 7506.419447197253, -58.7921375347804], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 60.41 and 70.27,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 132, + label = "XOCH3", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.727377095912076, 0.010788742384813208, 4.996702195606158e-06, -1.246812163894486e-08, 5.318864803343917e-12, -18875.02857982935, -1.535189245856838], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.340293489956832, -0.009501601267967775, 1.6974032581442658e-05, -9.079342159244687e-09, 1.630182196543473e-12, -21444.67495799407, -46.9368519825885], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 51.1 and 54.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 133, + label = "CH3XCHOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.09381182056884507, 0.03254187222991623, -1.9508110350787407e-05, 1.9033782508869717e-09, 2.0178446452117993e-12, -34082.08616685792, 5.477455046706972], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.82361115978394, -0.015032597046991501, 2.673267355141984e-05, -1.4198360355959291e-08, 2.5358456464057607e-12, -38704.03469135315, -81.692139574811], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 96.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 134, + label = "XCH2XNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.093289887828344, 0.04054760133267703, -5.061871732705487e-05, 3.338410158590412e-08, -8.850737602838465e-12, -541.4482127858287, 11.044520821165023], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.340388622067284, -0.008856585729731317, 1.576723580322424e-05, -8.379513537761487e-09, 1.497432943060751e-12, -4030.414563167098, -61.114425198681666], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 135, + label = "CH3XNNOH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p2 c-1 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {9,S} +9 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.845869772045593, 0.029847060312587794, -1.628809354174271e-05, -5.160491965704225e-10, 2.710703137359879e-12, -2142.4301922694967, -2.261969514766644], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.5641311262753, -0.013464308948140019, 2.3999166551477703e-05, -1.2790803986637513e-08, 2.2913057407046566e-12, -6481.525437027618, -83.47569886756405], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 26.19 and 53.11,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 136, + label = "XNHXNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8122454662822548, 0.022408186687580628, -2.560543453034468e-05, 1.57371471116863e-08, -3.913545531509474e-12, 14152.973360680855, -4.91399191411749], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.420918707722631, -0.005908517541909402, 1.0467891713363109e-05, -5.523248385183462e-09, 9.815547097021576e-13, 12014.28897872468, -48.237535396419695], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 137, + label = "CH3CH2XCO", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3179759634926335, 0.0337808413581288, -1.4799644205232365e-05, -3.8491413884411814e-09, 3.936376563027633e-12, -33918.12397377484, 3.5720153927481775], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.33780516505024, -0.017434388906007334, 3.1197672701430394e-05, -1.672266359942932e-08, 3.0079829299315474e-12, -39258.717732785706, -95.07246589024183], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 63.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 138, + label = "XCHCH2XCH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.87254397088662, 0.05562115022908753, -6.411747077035248e-05, 3.909467124911917e-08, -9.649869180968192e-12, 6941.620454901263, 18.428549148356694], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.033249710332335, -0.013087049609188788, 2.3459276973037306e-05, -1.259971499506201e-08, 2.270175476880566e-12, 1737.2650744994153, -86.81228063088199], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 139, + label = "OC(OH)OHX", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.8969894204316542, 0.03136539693889586, -3.4536644563109175e-05, 1.9380379723494867e-08, -4.2507509773707146e-12, -71446.19200022392, -0.68218822580506], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.83414653439374, -0.007126662868102691, 1.2639025393600533e-05, -6.681789222829951e-09, 1.1906507052808577e-12, -74435.28062953908, -60.909884239060105], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 37.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 140, + label = "XNHXN", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2528271717823889, 0.021960853072192966, -2.9950805254072694e-05, 2.1358406495852024e-08, -6.125744278389399e-12, 13593.483465300698, -2.722569916258606], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.479259361045889, -0.003801898301520045, 6.806694342146216e-06, -3.6435494737371158e-09, 6.550312794303392e-13, 11890.260978320735, -38.61820201050499], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 141, + label = "OXCXCH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.6497200202396973, 0.03554662728230054, -4.414273761871482e-05, 2.9390380325897868e-08, -8.001764887509263e-12, -26238.76838900594, 1.807716989089589], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.113684459562291, -0.007677001309484304, 1.378788122493188e-05, -7.421196343832306e-09, 1.3394170505570683e-12, -29365.907074311795, -62.16520844202522], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 142, + label = "XCCH2OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.41437160158067576, 0.029786648072623385, -2.4261111177433176e-05, 8.221458673271484e-09, -2.8178432574192725e-13, -25626.634220050415, 7.219095577642271], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.025015415395226, -0.009793662387205191, 1.746096735571733e-05, -9.310411480084661e-09, 1.6689307373163845e-12, -29190.40099243482, -61.54135188988288], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 51.0,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 143, + label = "XNHOH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.01004470369341498, 0.02791597303053718, -3.700810576004676e-05, 2.5702915657357916e-08, -7.117883280758288e-12, -6799.958705226383, -1.4839040687912517], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.464334209792526, -0.005614606678231816, 9.924579155785779e-06, -5.21537157585454e-09, 9.23919831904687e-13, -9032.064883834817, -48.57071280640966], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 144, + label = "XCHCHXC", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.4051553239077674, 0.04772432624434403, -6.435604590351414e-05, 4.4498007855471054e-08, -1.2296018776289625e-11, 13932.5552575459, 11.836372705741438], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.13485602704688, -0.007526899326676363, 1.3520521427517482e-05, -7.277188858920366e-09, 1.3138248271359224e-12, 10281.131373003658, -65.34134282981252], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 145, + label = "XCHXCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.3776185830032743, 0.03725661522186618, -5.301687366404207e-05, 3.855551373436394e-08, -1.1193466147629879e-11, -21030.518808455352, 3.9623145076094723], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.19884335333455, -0.005117164491241796, 9.26393185218533e-06, -5.03839716544939e-09, 9.169570127262039e-13, -23703.966300766202, -53.26797674688753], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 146, + label = "NNOX", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p2 c-1 {3,D} +3 N u0 p0 c+1 {2,D} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.923559650403525, 0.010682167427457987, -1.2508207230245296e-05, 8.481356257219259e-09, -2.479574666310336e-12, 6451.526356036324, -2.1766933077174144], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.086218027664706, -0.002805163944210358, 5.098963197031399e-06, -2.790912944385265e-09, 5.10197102424659e-13, 5383.5898021712155, -23.2375924047948], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 147, + label = "XCHCHXCH2", + molecule = +""" +1 C u0 p0 c0 {8,S} {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.002420863527872, 0.052218930509092, -5.8912220017090593e-05, 3.5103579582651726e-08, -8.419351287482174e-12, -1583.845967155803, 15.082242057734835], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.94864942503676, -0.012883704040235191, 2.3028300934389553e-05, -1.2316747773961674e-08, 2.212019378413639e-12, -6568.298258909366, -85.4535618567902], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 148, + label = "XCHCHXCH", + molecule = +""" +1 C u0 p0 c0 {7,D} {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {8,S} {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.2454370584641636, 0.04574074806029313, -5.206793518635491e-05, 3.101160852399004e-08, -7.43118459955382e-12, 6383.047798987318, 14.227558962570399], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.973716155667459, -0.0105202866705927, 1.8851670215405163e-05, -1.0120414494181442e-08, 1.8231145336117972e-12, 2086.6894109549958, -72.51980596584465], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 149, + label = "CH2XCOH", + molecule = +""" +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.3004211190936877, 0.03619618378400812, -4.288433116141816e-05, 2.7141716545675755e-08, -6.9348514635331996e-12, -19065.39671340276, 5.4836795586656235], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.191111192077285, -0.008864303910011589, 1.5729139707727176e-05, -8.318776955266876e-09, 1.4811265511128364e-12, -22382.581028305867, -62.242601729283976], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 150, + label = "XCOOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3590481876570226, 0.025017264849508964, -3.095876012163775e-05, 2.0028701761671274e-08, -5.265201954870357e-12, -50225.62514884256, 3.527368427308401], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.16265459163228, -0.0047014713090986066, 8.435565210398846e-06, -4.533667902508682e-09, 8.179721319053217e-13, -52377.34765216971, -40.59755365821063], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 36.7 and 64.6,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 151, + label = "XOXNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.2669663874304872, 0.02565872777984169, -3.674611809733618e-05, 2.652569807598397e-08, -7.566881524298349e-12, -856.8766902884887, -0.5998718035367387], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.589729576992117, -0.003442805844755854, 6.154114514875651e-06, -3.286433935095303e-09, 5.89855534744033e-13, -2641.1977888549245, -39.32239443637718], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 152, + label = "XCHCH2XCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.4844916391592626, 0.04961192793921256, -4.65420378199895e-05, 2.2377955292019276e-08, -4.031096664750873e-12, 950.227407630915, 13.750587386873498], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.886822640780572, -0.015838521517526086, 2.832517482302733e-05, -1.5167314972714757e-08, 2.7260961337651463e-12, -4616.72068513157, -95.03458662532132], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 153, + label = "XCCH2XCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.026357597560027, 0.05033086334280123, -5.385886813444802e-05, 3.03407714566931e-08, -6.849186072837592e-12, -812.6325351185028, 15.773821367616957], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.896372667746718, -0.013266240808539003, 2.3747349222037652e-05, -1.273077201589351e-08, 2.2905139292968324e-12, -5865.603975863925, -84.98127216420023], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 154, + label = "CH3XCCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4037608521331618, 0.03434776419035948, -1.5893400945502417e-05, -2.439719008046828e-09, 3.409540996768416e-12, -11336.638638929715, -2.8137393273876885], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.778549117113386, -0.01850768009534956, 3.304251920801462e-05, -1.7651513955021242e-08, 3.166071810954609e-12, -16744.03557165474, -103.13108542290388], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 155, + label = "H2OX", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7297127369268974, 0.008710520141245999, -1.2913185211028592e-05, 1.0729500176894574e-08, -3.3943337365608772e-12, -31457.54854483086, -6.044789642349755], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.854969269446331, -0.003288483137573247, 5.569914269462162e-06, -2.7300850084335415e-09, 4.558987145762967e-13, -32149.48679199966, -21.35187313213533], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 62.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 156, + label = "XNCN", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.30879122355327965, 0.02322708298302325, -3.556985631667207e-05, 2.7753574993128808e-08, -8.58545860359609e-12, 22898.39452832256, 2.811393303122383], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.1156067485700945, -0.00280518013919392, 5.1327085544999065e-06, -2.8290088062609482e-09, 5.200079218220455e-13, 21364.74158545415, -30.60961391779685], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 88.08 and 88.09,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 157, + label = "XCHCCH2", + molecule = +""" +1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4742117971294497, 0.04214502799333202, -5.019760220276601e-05, 3.1922838335795355e-08, -8.249910061127297e-12, 10559.479151492667, 6.36470883708938], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.113329025757713, -0.009852176343404274, 1.7609574736677216e-05, -9.414962447585108e-09, 1.6903772966590764e-12, 6714.540908113755, -71.92239761319739], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 158, + label = "XCHNH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.5193203736839918, 0.023734419820621105, -2.1291568139636634e-05, 9.945563692266576e-09, -1.7005351410229818e-12, -6268.490331548824, 7.353493090373176], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.145633263586134, -0.00875176973209202, 1.5480375529711203e-05, -8.15209374664918e-09, 1.4464145439879359e-12, -9052.639326184912, -46.97136392115422], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 24.5 and 55.12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 159, + label = "XOCH2OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0741220962649134, 0.02296559430760541, -1.226057329604347e-05, -1.2460185445705998e-09, 2.5403535857895596e-12, -39525.49807611515, 1.0295746326323805], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.048616847698872, -0.009848418313453733, 1.756721083280123e-05, -9.37554843041155e-09, 1.6816172124109935e-12, -42831.451480498494, -60.86265675446768], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 42 and 64.2,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 160, + label = "XCHCH2XC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.808924813123728, 0.05371463490268231, -6.677822116044849e-05, 4.327828231335019e-08, -1.1302340117674973e-11, 9619.113277671815, 17.849414393679496], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.066219490892804, -0.010480133424431765, 1.881923763885901e-05, -1.0130725757446001e-08, 1.8288331769112604e-12, 5034.884229558285, -76.61921501986114], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 161, + label = "NCOHX", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3887757480036402, 0.014850717847752225, -1.805301669504195e-05, 1.2700305127677046e-08, -3.71603231477625e-12, -7392.432955153752, -8.571563660829092], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.154630679536853, -0.004498766040246608, 8.014670411137439e-06, -4.261301744603418e-09, 7.615164077904468e-13, -8827.883004523901, -37.55055639027854], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 46.11 and 61.53,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 162, + label = "XCH2OH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.37383224950975136, 0.023397710019633953, -1.9573586232432075e-05, 7.627211689445434e-09, -7.42111811754848e-13, -27513.515396526098, 6.579128815457124], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.314156069870133, -0.008568727985663858, 1.5185539446641045e-05, -8.02279709894677e-09, 1.4272209834821645e-12, -30326.02430156414, -47.989667356355966], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 25.3 and 72.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 163, + label = "XCCH2XC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.541847849117079, 0.05160731365778216, -6.994895225460586e-05, 4.85158546002448e-08, -1.3456501060582005e-11, 17548.897787937152, 16.518060051423532], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.143026161240515, -0.007834157800508812, 1.4122649968247634e-05, -7.640524725824308e-09, 1.3848734905669914e-12, 13631.712020394687, -66.32284665500931], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 164, + label = "XNOH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.6073927476001146, 0.024113477843114503, -3.622640271683264e-05, 2.7097590534509488e-08, -7.934383325919752e-12, -4443.773913453174, -4.173471429435235], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.644642512159218, -0.002920107951806695, 5.169679573325273e-06, -2.71890373350085e-09, 4.823646822947716e-13, -5992.150911911304, -38.61488156962545], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 165, + label = "XCHXNH", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.034362917556565, 0.02954891488791449, -3.738898950444786e-05, 2.505429465659623e-08, -6.773304924459906e-12, -421.82789016818003, 2.7569870106855787], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.38499077112822, -0.006270167025145126, 1.11635115950143e-05, -5.931883067828638e-09, 1.0600999248776385e-12, -2935.944194238502, -49.304152376772976], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 166, + label = "XCCH2CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.4078412812729548, 0.0338179878195214, -1.8236514452240962e-05, -2.1779846681167187e-10, 2.782370275839547e-12, -15394.262849522016, 3.0339923489881073], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.695291546486345, -0.016187385121103626, 2.891213543876439e-05, -1.5456084826553305e-08, 2.7742468574415523e-12, -20399.729563688914, -90.50551137177862], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 167, + label = "XN", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0434414251317503, 0.017236916874993947, -3.068697703256613e-05, 2.5388253643984168e-08, -8.015096471087081e-12, 8863.690938357384, 3.05464056120958], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.871023476836364, -0.00045958166167528366, 8.695001949282665e-07, -4.943271312311426e-10, 9.304071133495221e-14, 8127.66731954517, -15.466772477362655], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 168, + label = "XCH3", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.04445744915912373, 0.019436774605162115, -1.9102879151143254e-05, 1.1126937588956332e-08, -2.7373593131227838e-12, -7912.647606732066, -0.17336363147096723], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.657044878275865, -0.007903077267106333, 1.4010043306489364e-05, -7.4001605167664224e-09, 1.315165879800811e-12, -10160.595329397735, -44.33525355508987], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 169, + label = "ONNH2X", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.7634147945858656, 0.0219464658710969, -2.1033185174576587e-05, 1.0462359488040916e-08, -2.0084137966176905e-12, -1248.5787246803986, -2.2565254587769523], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.110542964967788, -0.006805475796930235, 1.209355201791198e-05, -6.412295380322582e-09, 1.1443173769024558e-12, -3673.8643094914296, -49.79892418653133], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 18.68 and 56.21,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 170, + label = "XH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.0757035196010083, 0.01735809071105879, -2.6092083573428506e-05, 1.892822722403096e-08, -5.388357485002043e-12, -4286.294101286677, 8.153626202260213], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.722479601930537, -0.0010681695731914382, 1.986535342963046e-06, -1.1204834620283936e-09, 2.0981144738444245e-13, -5338.342834452749, -15.32073643004469], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {2,S} + 2 H u0 p0 c0 {1,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-12552, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 171, + label = "XNHNO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9423313904266106, 0.024934892642416724, -2.791944843797565e-05, 1.5719586458373774e-08, -3.4902302905636923e-12, 881.6437935468562, -4.565885644842382], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.170220677721568, -0.004832588593152319, 8.689192774586976e-06, -4.6883153167852755e-09, 8.486222203068114e-13, -1431.1803385354597, -51.128805156393724], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 172, + label = "XCCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,D} +3 C u0 p0 c0 {1,D} {2,D} +4 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4822930278649229, 0.025871571199491405, -3.936039476990244e-05, 3.046297518767792e-08, -9.36533265787226e-12, -13050.060159087338, -3.573743737600349], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.070823546997097, -0.0030085226238067684, 5.515400196426425e-06, -3.048058667890981e-09, 5.614695355337743e-13, -14764.744063469028, -40.86261508054748], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 173, + label = "XCH2XCHXCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.0278160088320707, 0.04868281219014872, -4.6469787174739195e-05, 2.2875187258704017e-08, -4.2387796327697976e-12, -9930.448111686654, 11.507104092070115], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.778763614366877, -0.015532208000049785, 2.7689844806460338e-05, -1.4757539182936681e-08, 2.6427553946709274e-12, -15317.520361930829, -94.26059354769245], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 174, + label = "XNH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.755700439629306, 0.029312605794649855, -4.8437894188191764e-05, 3.8446911832162643e-08, -1.1723809146600604e-11, 1433.9644003054611, 10.096530030499576], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.828387360980449, -0.002459586682224992, 4.346754151488448e-06, -2.2753063265673523e-09, 4.0186534871427287e-13, -103.49030114074958, -26.36997010764379], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 175, + label = "NNX", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,T} +3 N u0 p1 c0 {2,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.177332163402245, -0.0012986540516224225, 2.5984622939912324e-06, -9.710016773295108e-10, -9.26337576537191e-14, 2010.884124583129, -7.8361294917540025], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.407824542775231, -0.0015051350963792515, 2.682566630104273e-06, -1.4261826867182169e-09, 2.544315810057889e-13, 1899.9796734994852, -9.198924896967895], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 9.93,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 176, + label = "XNXCXNH", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,D} +3 X u0 p0 c0 {6,S} +4 N u0 p1 c0 {1,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 N u0 p1 c0 {3,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.6859727244306946, 0.025296488286088072, -3.43987529205198e-05, 2.4726477807501015e-08, -7.168138003378745e-12, 16296.596895665114, -8.130923604278514], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.122123145185716, -0.004680413340289875, 8.377743130666183e-06, -4.483216031568061e-09, 8.058109901272755e-13, 14297.698932103138, -50.07405524210492], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 177, + label = "XCHXCH", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.1209931794395565, 0.039484923782041305, -5.467138983795234e-05, 3.872999629649474e-08, -1.0891104308381752e-11, 1883.1441621757554, 11.198444841797423], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.50734251320388, -0.006294471225312812, 1.1260009877515602e-05, -6.0234590216421404e-09, 1.0820106089978656e-12, -1038.8864192216406, -51.29677284416462], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence={ + """ + 1 X u0 p0 c0 {3,D} + 2 X u0 p0 c0 {4,D} + 3 C u0 p0 c0 {1,D} {4,S} {5,S} + 4 C u0 p0 c0 {2,D} {3,S} {6,S} + 5 H u0 p0 c0 {3,S} + 6 H u0 p0 c0 {4,S} + """: {'model': 'polynomial', + 'enthalpy-coefficients': [(-62670, 'J/mol'), (0, 'J/mol'), (0, 'J/mol')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')]} + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. + +Coverage dependence based on values in the Supporting Information of "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt" +Jonathan E. Sutton, Paraskevi Panagiotopoulou, Xenophon E. Verykios, and Dionisios G. Vlachos +The Journal of Physical Chemistry C 2013 117 (9), 4691-4706 +DOI: 10.1021/jp312593u +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 178, + label = "CH3XCHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.1400409666512144, 0.0358616573805749, -1.1102176671150235e-05, -8.973978217693699e-09, 5.916365065482844e-12, -17348.980106748335, -0.9771561017963037], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.506547199527056, -0.021538703607543497, 3.8413419358689606e-05, -2.0490479295625848e-08, 3.671042935515286e-12, -23472.396760004136, -113.46376258033209], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 179, + label = "XCHCHCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.5930119750582115, 0.0357123971055562, -2.8891957700799386e-05, 1.0354010548507836e-08, -6.877423743232263e-13, 7214.824803711391, 4.071149731697592], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.8597536839669, -0.012892247392929499, 2.298994138975832e-05, -1.226064568538439e-08, 2.1968936084718764e-12, 2847.1518923239273, -80.09977440115034], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 180, + label = "XCH2XN", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.048539496567397, 0.028672134412854544, -3.4822727493620256e-05, 2.2596366150330564e-08, -5.960534505402434e-12, 5190.314199707034, 2.506598515261556], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.414354437146736, -0.006532482900153397, 1.1674953931296616e-05, -6.240267006137637e-09, 1.120140605442701e-12, 2623.525047805937, -49.970693413788126], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 181, + label = "XCCCH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.38282616058402286, 0.031836927774111574, -4.013913643908383e-05, 2.76197059991355e-08, -7.788498432256708e-12, 14758.706032068718, 5.759691566008787], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.118041425372649, -0.007405977271224236, 1.326166656689412e-05, -7.105186320975667e-09, 1.277628341255651e-12, 11947.021025445954, -51.8345512580855], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 99.7,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 182, + label = "XCHCXC", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.7048277092422881, 0.02837622327056927, -3.786454122395749e-05, 2.6544126539255356e-08, -7.541792545029187e-12, 37991.992621153906, -4.37179167652629], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.196865264094049, -0.00492541422276227, 8.881812446091055e-06, -4.805478550851786e-09, 8.71058813509183e-13, 35723.48692377084, -51.66534802230851], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 183, + label = "XCHXCCH3", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.2361787460079208, 0.03911932656125317, -3.594457356435844e-05, 1.7078262888814518e-08, -3.0713100620497813e-12, -5050.419432818439, 3.5451000398087102], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.90734226084832, -0.01304854954877844, 2.331875870775683e-05, -1.2471530616531137e-08, 2.239506274355972e-12, -9539.161366308705, -83.81971063732256], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 184, + label = "CH3CHCH2X", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0128370102000817, 0.03960548374689045, -2.417962420043452e-05, 3.235675321653288e-09, 1.9931520300565775e-12, -11692.46663115063, 3.3418589151508353], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.594121464710238, -0.018498151073632958, 3.295800995994865e-05, -1.7553531532329174e-08, 3.1414010692689637e-12, -17325.83384360716, -102.82847617515372], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 185, + label = "XNHNH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.26316412282736656, 0.026729602411968388, -2.8237341091650866e-05, 1.616455490574562e-08, -3.698354050142505e-12, 9114.586327168887, -2.4462236547724867], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.199487227368975, -0.008342042432602436, 1.4711415811189053e-05, -7.709955049985035e-09, 1.3627207427774455e-12, 6354.245874314729, -57.701499632659676], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 186, + label = "XCHCXCH", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {7,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.2598047993537704, 0.042911094240943054, -6.112566082045491e-05, 4.4810530550478744e-08, -1.3045475719455122e-11, 23094.540296586787, 3.525331523354242], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.261893524177161, -0.006846928037540233, 1.224790567944862e-05, -6.547795140904026e-09, 1.175607426976468e-12, 19989.362405889035, -63.243841312769234], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 187, + label = "XNO2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.6007879331370871, 0.014704856571844503, -1.4669757091958005e-05, 6.819313569634828e-09, -1.147982283770417e-12, -12610.8227172237, -0.7662797899264149], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.295789997642349, -0.0025855481326240684, 4.764103709943176e-06, -2.6619174816996855e-09, 4.947906056262268e-13, -14096.822845174105, -29.782768933213145], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + thermo_coverage_dependence = { + """ + 1 X u0 p0 c0 {2,S} + 2 N u0 p0 c+1 {1,S} {3,D} {4,S} + 3 O u0 p2 c0 {2,D} + 4 O u0 p3 c-1 {2,S} + """: { + 'model': 'polynomial', + 'enthalpy-coefficients': [2.65, -14.2, 18.1], + 'enthalpy-unit':'eV', + } + }, + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 31.35 and 43.35,where replaced by the 2D gas model. + +Coverage dependence based on "Detailed Microkinetics for NOx-Inhibited Hydrocarbon Oxidation through +Automated Mechanism Generation within Correlated Uncertainty on Pt(111)", under review, +Kirk Badger, Bjarne Kreitz, Patrick Lott, and C. Franklin Goldsmith. +Original 4th-order polynomials were refit to 3rd-order (maximum order compatible with current RMG version). +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 188, + label = "XCHCHXO", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.6781966405200736, 0.03266565712193109, -3.482127801000223e-05, 1.920135282524885e-08, -4.230292086782209e-12, -18830.11603633195, 1.4808479870715603], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.110968689306423, -0.007888924559054636, 1.4190152363739675e-05, -7.661288158980836e-09, 1.3863348748647986e-12, -22086.799129851534, -63.26465291869984], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + From 79af5ceeda4ce197ef9cb6e299127e8f59a39172 Mon Sep 17 00:00:00 2001 From: "seth.porter" Date: Sat, 23 May 2026 16:57:13 -0400 Subject: [PATCH 2/3] Re-indexed thermo covdep lib for Pt(111) --- input/thermo/libraries/surfaceThermoCovDepPt111.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/thermo/libraries/surfaceThermoCovDepPt111.py b/input/thermo/libraries/surfaceThermoCovDepPt111.py index d91ba2bedb..c76ae7dd30 100755 --- a/input/thermo/libraries/surfaceThermoCovDepPt111.py +++ b/input/thermo/libraries/surfaceThermoCovDepPt111.py @@ -398,7 +398,7 @@ ) entry( - index = 2, + index = 11, label = "XCO", molecule = """ From 5af4cf62e87ffe4fb0c164748d22c20ef85b94d8 Mon Sep 17 00:00:00 2001 From: "seth.porter" Date: Sat, 23 May 2026 19:14:56 -0400 Subject: [PATCH 3/3] fixed syntax issues with some covdep entries --- .../thermo/libraries/surfaceThermoCovDepPt111.py | 15 +++++++-------- 1 file changed, 7 insertions(+), 8 deletions(-) diff --git a/input/thermo/libraries/surfaceThermoCovDepPt111.py b/input/thermo/libraries/surfaceThermoCovDepPt111.py index c76ae7dd30..d6734c1bca 100755 --- a/input/thermo/libraries/surfaceThermoCovDepPt111.py +++ b/input/thermo/libraries/surfaceThermoCovDepPt111.py @@ -2946,10 +2946,9 @@ 1 X u0 p0 c0 {2,D} 2 O u0 p2 c0 {1,D} """: { - model: Polynomial, - enthalpy-1st-order: -0.04321765, - enthalpy-2nd-order: 1.04225839, - enthalpy-unit: eV + 'model': 'polynomial', + 'enthalpy-coefficients': [(-0.043,'eV/molecule'), (1.042,'eV/molecule'), (0,'eV/molecule')], + 'entropy-coefficients': [(0, 'J/(mol*K)'), (0, 'J/(mol*K)'), (0, 'J/(mol*K)')] } }, ), @@ -4428,8 +4427,8 @@ 3 O u0 p2 c0 {2,D} """: { 'model': 'polynomial', - 'enthalpy-coefficients': [0.102,0.599,0], - 'enthalpy-unit': eV + 'enthalpy-coefficients': [(0.102,'eV/molecule'),(0.599,'eV/molecule'),(0,'eV/molecule')], + 'entropy-coefficients': [(0, 'kJ/(mol*K)'), (0, 'kJ/(mol*K)'), (0, 'kJ/(mol*K)')] } }, ), @@ -6924,8 +6923,8 @@ 4 O u0 p3 c-1 {2,S} """: { 'model': 'polynomial', - 'enthalpy-coefficients': [2.65, -14.2, 18.1], - 'enthalpy-unit':'eV', + 'enthalpy-coefficients': [(2.65,'eV/molecule'), (-14.2,'eV/molecule'), (18.1,'eV/molecule')], + 'entropy-coefficients': [(0, 'kJ/(mol*K)'), (0, 'kJ/(mol*K)'), (0, 'kJ/(mol*K)')] } }, ),