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Commit 8b63fcd

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Colin Grambow
committed
Add DLPNO-CCSD(T)-F12/cc-pVDZ-F12//wB97M-V/def2-TZVPD calculations
TightPNO
1 parent 65bc0f8 commit 8b63fcd

412 files changed

Lines changed: 23680 additions & 221 deletions

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‎input/reference_sets/main/(E)-Diazene.yml‎

Lines changed: 36 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -5,13 +5,47 @@ adjacency_list: |
55
3 H u0 p0 c0 {1,S}
66
4 H u0 p0 c0 {2,S}
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calculated_data:
8+
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))
9+
: class: CalculatedDataEntry
10+
thermo_data:
11+
H298:
12+
class: ScalarQuantity
13+
units: kcal/mol
14+
value: 48.92719998138792
15+
class: ThermoData
16+
xyz_dict:
17+
coords:
18+
class: np_array
19+
object:
20+
- - 1.1730442229
21+
- -0.6596028169
22+
- -0.0
23+
- - 0.5865048061
24+
- 0.1884634825
25+
- 0.0
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- - -0.5865048061
27+
- -0.1884634825
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- 0.0
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- - -1.1730442229
30+
- 0.6596028169
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- -0.0
32+
isotopes:
33+
- 1
34+
- 14
35+
- 14
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- 1
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symbols:
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- H
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- N
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- N
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))
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: class: CalculatedDataEntry
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thermo_data:
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H298:
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class: ScalarQuantity
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units: kcal/mol
14-
value: 48.35547833813572
48+
value: 48.355478338135704
1549
class: ThermoData
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xyz_dict:
1751
coords:
@@ -45,7 +79,7 @@ calculated_data:
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H298:
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class: ScalarQuantity
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units: kcal/mol
48-
value: 48.530009813245705
82+
value: 48.53000981324569
4983
class: ThermoData
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xyz_dict:
5185
coords:

‎input/reference_sets/main/(Methylamino)methyl.yml‎

Lines changed: 60 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,6 +11,65 @@ adjacency_list: |
1111
8 H u0 p0 c0 {3,S}
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9 H u0 p0 c0 {3,S}
1313
calculated_data:
14+
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))
15+
: class: CalculatedDataEntry
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thermo_data:
17+
H298:
18+
class: ScalarQuantity
19+
units: kcal/mol
20+
value: 38.228844562998496
21+
class: ThermoData
22+
xyz_dict:
23+
coords:
24+
class: np_array
25+
object:
26+
- - 1.1838140816
27+
- -0.1872417005
28+
- -0.0320270848
29+
- - -0.0934385042
30+
- 0.4746567349
31+
- 0.1276855821
32+
- - -1.2477529659
33+
- -0.2520396478
34+
- -0.075347621
35+
- - 1.3625336034
36+
- -0.5222112089
37+
- -1.0603757763
38+
- - 1.2168325627
39+
- -1.061499438
40+
- 0.6192905411
41+
- - 1.9869267232
42+
- 0.4846724903
43+
- 0.266153164
44+
- - -0.1191367086
45+
- 1.4200348882
46+
- -0.2194129818
47+
- - -2.1826033478
48+
- 0.2863363039
49+
- -0.0636222346
50+
- - -1.2268499981
51+
- -1.2942420904
52+
- 0.2084164479
53+
isotopes:
54+
- 12
55+
- 14
56+
- 12
57+
- 1
58+
- 1
59+
- 1
60+
- 1
61+
- 1
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- 1
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symbols:
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- C
65+
- N
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- C
67+
- H
68+
- H
69+
- H
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- H
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- H
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))
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: class: CalculatedDataEntry
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thermo_data:
@@ -76,7 +135,7 @@ calculated_data:
76135
H298:
77136
class: ScalarQuantity
78137
units: kcal/mol
79-
value: 40.38363772577389
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value: 40.38363772577388
80139
class: ThermoData
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xyz_dict:
82141
coords:

‎input/reference_sets/main/(Methylthio)cyclopentane.yml‎

Lines changed: 109 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -20,6 +20,115 @@ adjacency_list: |
2020
18 H u0 p0 c0 {7,S}
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19 H u0 p0 c0 {7,S}
2222
calculated_data:
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))
24+
: class: CalculatedDataEntry
25+
thermo_data:
26+
H298:
27+
class: ScalarQuantity
28+
units: kcal/mol
29+
value: -11.920609847320376
30+
class: ThermoData
31+
xyz_dict:
32+
coords:
33+
class: np_array
34+
object:
35+
- - 2.5817969765
36+
- -0.4925082795
37+
- 0.002442184
38+
- - 1.2430187211
39+
- 0.6318056049
40+
- 0.4359501353
41+
- - 0.0041061973
42+
- 0.1425400932
43+
- -0.8020155329
44+
- - -1.2117700787
45+
- 1.0598821729
46+
- -0.6532983667
47+
- - -1.9982088261
48+
- 0.4757479043
49+
- 0.5333083007
50+
- - -1.5953215938
51+
- -1.0166493058
52+
- 0.6102942745
53+
- - -0.5954784102
54+
- -1.2387203378
55+
- -0.5368197411
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- - 2.8787116028
57+
- -0.3577191822
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- -1.0376954669
59+
- - 2.3117905356
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- -1.5330100564
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- 0.1758478173
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- - 3.4270044453
63+
- -0.2437689324
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- 0.641689732
65+
- - 0.4687422086
66+
- 0.2220611775
67+
- -1.7863867723
68+
- - -1.8024989899
69+
- 0.9916202814
70+
- -1.5701305205
71+
- - -0.9378085981
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- 2.106237852
73+
- -0.5160957507
74+
- - -3.0719599117
75+
- 0.6070869022
76+
- 0.3999016723
77+
- - -1.7269091554
78+
- 0.9892196569
79+
- 1.4557255004
80+
- - -2.4544799452
81+
- -1.6812461135
82+
- 0.5213334892
83+
- - -1.1228976244
84+
- -1.2301033481
85+
- 1.5684482299
86+
- - -1.119479884
87+
- -1.5611070422
88+
- -1.4418185142
89+
- - 0.1507401891
90+
- -1.9999143582
91+
- -0.3094882922
92+
isotopes:
93+
- 12
94+
- 32
95+
- 12
96+
- 12
97+
- 12
98+
- 12
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- 12
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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- 1
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symbols:
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- C
114+
- S
115+
- C
116+
- C
117+
- C
118+
- C
119+
- C
120+
- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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- H
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? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))
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: class: CalculatedDataEntry
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thermo_data:

‎input/reference_sets/main/(Methylthio)ethane.yml‎

Lines changed: 75 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -13,13 +13,87 @@ adjacency_list: |
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11 H u0 p0 c0 {4,S}
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12 H u0 p0 c0 {4,S}
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calculated_data:
16+
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvdzf12',auxiliary_basis='augccpvdz/c',cabs='ccpvdzf12cabs',software='orca',args=('tightpno',)))
17+
: class: CalculatedDataEntry
18+
thermo_data:
19+
H298:
20+
class: ScalarQuantity
21+
units: kcal/mol
22+
value: -13.758405141162314
23+
class: ThermoData
24+
xyz_dict:
25+
coords:
26+
class: np_array
27+
object:
28+
- - 1.8112080904
29+
- -0.5538418082
30+
- 0.2596124159
31+
- - 0.9379615325
32+
- 0.4392593564
33+
- -0.4905406664
34+
- - -0.7082575792
35+
- 0.6783094368
36+
- 0.2193537927
37+
- - -1.4407965018
38+
- -0.9290274233
39+
- -0.1384615736
40+
- - 1.9382958816
41+
- -0.2475109117
42+
- 1.2978688762
43+
- - 2.796996313
44+
- -0.6223198531
45+
- -0.2048339915
46+
- - 1.3736762081
47+
- -1.552454952
48+
- 0.2529628127
49+
- - 0.8240625648
50+
- 0.1510948298
51+
- -1.5378002544
52+
- - 1.3914591883
53+
- 1.4312162405
54+
- -0.4803831133
55+
- - -1.4028206522
56+
- -1.1421506994
57+
- -1.2068655822
58+
- - -0.9560668563
59+
- -1.73048545
60+
- 0.4159173083
61+
- - -2.483720107
62+
- -0.8786809434
63+
- 0.1698122054
64+
isotopes:
65+
- 12
66+
- 12
67+
- 32
68+
- 12
69+
- 1
70+
- 1
71+
- 1
72+
- 1
73+
- 1
74+
- 1
75+
- 1
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- 1
77+
symbols:
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- C
79+
- C
80+
- S
81+
- C
82+
- H
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- H
84+
- H
85+
- H
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- H
87+
- H
88+
- H
89+
- H
1690
? CompositeLevelOfTheory(freq=LevelOfTheory(method='wb97mv',basis='def2tzvpd',software='qchem'),energy=LevelOfTheory(method='dlpnoccsd(t)f12',basis='ccpvtzf12',auxiliary_basis='augccpvtz/c',cabs='ccpvtzf12cabs',software='orca',args=('tightpno',)))
1791
: class: CalculatedDataEntry
1892
thermo_data:
1993
H298:
2094
class: ScalarQuantity
2195
units: kcal/mol
22-
value: -14.623110993742428
96+
value: -14.623110993742424
2397
class: ThermoData
2498
xyz_dict:
2599
coords:

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