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Consolidate frequency scale factors format and enhance documentation for clarity
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‎data/freq_scale_factors.yml‎

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# Refer to https://comp.chem.umn.edu/freqscale/index.html for future updates of these factors
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sources:
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1: 'I.M. Alecu, J. Zheng, Y. Zhao, D.G. Truhlar, J. Chem. Theory Comput. 2010, 6, 2872, DOI: 10.1021/ct100326h'
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2: 'http://cccbdb.nist.gov/vibscalejust.asp'
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3: 'http://comp.chem.umn.edu/freqscale/190107_Database_of_Freq_Scale_Factors_v4.pdf'
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4: 'Calculated as described in 10.1021/ct100326h'
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5: 'J.A. Montgomery, M.J. Frisch, J. Chem. Phys. 1999, 110, 2822-2827, DOI: 10.1063/1.477924'
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freq_scale_factors:
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# Refer to https://comp.chem.umn.edu/freqscale/index.html for future updates of these factors
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# Sources:
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# [1] I.M. Alecu, J. Zheng, Y. Zhao, D.G. Truhlar, J. Chem. Theory Comput. 2010, 6, 2872, DOI: 10.1021/ct100326h
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# [2] http://cccbdb.nist.gov/vibscalejust.asp
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# [3] http://comp.chem.umn.edu/freqscale/190107_Database_of_Freq_Scale_Factors_v4.pdf
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# [4] Calculated as described in 10.1021/ct100326h
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# [5] J.A. Montgomery, M.J. Frisch, J. Chem. Phys. 1999, 110, 2822–2827, DOI: 10.1063/1.477924
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'hf/sto3g, software: gaussian': 0.817 # [2]
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'hf/6-31g, software: gaussian': 0.903 # [2]
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'hf/6-31g(d), software: gaussian': 0.899 # [2]
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'hf/6-31g(d,p), software: gaussian': 0.903 # [2]
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'hf/6-31+g(d,p), software: gaussian': 0.928 # 0.915 * 1.014, [1] Table 7
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'pm3, software: gaussian': 0.953 # 0.940 * 1.014, [1] Table 7, the 0.940 value is the ZPE scale factor
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'pm6, software: gaussian': 1.093 # 1.078 * 1.014, [1] Table 7, the 1.078 value is the ZPE scale factor
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'b3lyp/6-31g(d,p), software: gaussian': 0.961 # [2]
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'b3lyp/6-311g(d,p), software: gaussian': 0.967 # [2]
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'b3lyp/6-311+g(3df,2p), software: gaussian': 0.967 # [2]
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'b3lyp/6-311+g(3df,2pd), software: gaussian': 0.970 # [2]
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'b3lyp/cc-pvtz, software: gaussian': 0.998 # [2]
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'b3lyp/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 1.002 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'b3lyp/aug-cc-pvtz, software: gaussian': 0.999 # [2]
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'b3lyp/def2tzvp, software: gaussian': 0.999 # [2]
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'm062x/6-31g(d,p), software: gaussian': 0.952 # [2]
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'm062x/6-31+g(d,p), software: gaussian': 0.979 # [3]
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'm062x/6-311+g(d,p), software: gaussian': 0.983 # [3]
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'm062x/6-311++g(d,p), software: gaussian': 0.983 # [3]
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'm062x/cc-pvtz, software: gaussian': 0.955 # [2]
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'm062x/aug-cc-pvdz, software: gaussian': 0.993 # [3]
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'm062x/aug-cc-pvtz, software: gaussian': 0.985 # [1] Table 3, [3]
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'm062x/def2tzvp, software: gaussian': 0.984 # [3]
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'm062x/def2qzvp, software: gaussian': 0.983 # [3]
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'm062x/def2tzvpp, software: gaussian': 0.983 # [1] Table 3, [3]
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'm08so/mg3s*, software: gaussian': 0.995 # [1] Table 3, taken as 'M08-SO/MG3S'
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'm11/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.995 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'b97d3/def2msvp, software: gaussian': 1.014 # [4]
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'wb97xd/cc-pvtz, software: gaussian': 0.987 # [4]
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'wb97xd/cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.991 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'wb97xd/apr-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'wb97xd/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'wb97xd/aug-cc-pvtz, software: gaussian': 0.988 # [3], taken as 'ωB97X-D/maug-cc-pVTZ', [4] gaussian 16
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'wb97xd/aug-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.992 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'wb97xd/6-311++g(d,p), software: gaussian': 0.988 # [4]
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'wb97xd/def2svp, software: gaussian': 0.986 # [4]
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'wb97xd/def2tzvp, software: gaussian': 0.988 # [4]
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'wb97xd/def2tzvp, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian': 0.991 # [4] gaussian 16, calculated w/o NH3 since it doesn't converge in solvent
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'wb97xd3/def2-tzvp, software: qchem': 0.984 # [4]
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'wb97xd3/def2-tzvpd, solvation_method: smd, solvent: dimethylsulfoxide, software: orca': 0.993 # [4] orca 6
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'wb97m-v/def2-tzvpd, software: qchem': 1.002 # [4]
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'b2plypd3/cc-pvtz, software: gaussian': 0.993 # [4]
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'b2plypd3/aug-cc-pvtz, software: gaussian': 0.995 # [4]
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'b2plypd3/def2tzvp, software: gaussian': 0.995 # [4]
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'apfd/def2tzvp, software: gaussian': 0.993 # [4]
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'apfd/def2tzvpp, software: gaussian': 0.992 # [4]
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'mp2/cc-pvdz, software: gaussian': 0.953 # [2]
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'mp2/cc-pvtz, software: gaussian': 0.950 # [2]
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'mp2/cc-pvqz, software: gaussian': 0.962 # [2]
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'cbs-qb3, software: gaussian': 1.004 # 0.99 * 1.014, [5], the 0.99 value is the ZPE scale factor of CBS-QB3
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'cbs-qb3-paraskevas, software: gaussian': 1.004 # Same as above, added for consistency with Arkane
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'ccsd/cc-pvdz, software: molpro': 0.947 # [2], taken as 'CCSD/cc-pVDZ'
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'ccsd(t)/cc-pvdz, software: molpro': 0.979 # [2]
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'ccsd(t)/cc-pvtz, software: molpro': 0.975 # [2]
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'ccsd(t)/cc-pvqz, software: molpro': 0.970 # [2]
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'ccsd(t)/aug-cc-pvdz, software: molpro': 0.963 # [2]
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'ccsd(t)/aug-cc-pvtz, software: molpro': 1.001 # [3]
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'ccsd(t)/aug-cc-pvqz, software: molpro': 0.975 # [2]
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'ccsd(t)/cc-pv(t+d)z, software: molpro': 0.965 # [2]
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'ccsd(t)-f12/cc-pvdz-f12, software: molpro': 0.997 # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12'
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'ccsd(t)-f12/cc-pvtz-f12, software: molpro': 0.998 # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12'
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'ccsd(t)-f12/cc-pvqz-f12, software: molpro': 0.998 # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF'
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'ccsd(t)-f12/cc-pcvdz-f12, software: molpro': 0.997 # [3], taken as 'CCSD(T)-F12a/cc-pVDZ-F12'
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'ccsd(t)-f12/cc-pcvtz-f12, software: molpro': 0.998 # [3], taken as 'CCSD(T)-F12a/cc-pVTZ-F12'
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'ccsd(t)-f12/aug-cc-pvdz, software: molpro': 0.997 # [3], taken as 'CCSD(T)/cc-pVDZ'
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'ccsd(t)-f12/aug-cc-pvtz, software: molpro': 0.998 # [3], taken as CCSD(T)-F12a/cc-pVTZ-F12
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'ccsd(t)-f12/aug-cc-pvqz, software: molpro': 0.998 # [3], taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF'
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'hf/sto3g, software: gaussian':
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factor: 0.817
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source: 2
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'hf/6-31g, software: gaussian':
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factor: 0.903
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source: 2
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'hf/6-31g(d), software: gaussian':
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factor: 0.899
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source: 2
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'hf/6-31g(d,p), software: gaussian':
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factor: 0.903
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source: 2
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'hf/6-31+g(d,p), software: gaussian':
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factor: 0.928
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source: 1
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note: '0.915 * 1.014, Table 7'
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'pm3, software: gaussian':
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factor: 0.953
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source: 1
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note: '0.940 * 1.014, Table 7, the 0.940 value is the ZPE scale factor'
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'pm6, software: gaussian':
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factor: 1.093
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source: 1
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note: '1.078 * 1.014, Table 7, the 1.078 value is the ZPE scale factor'
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'b3lyp/6-31g(d,p), software: gaussian':
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factor: 0.961
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source: 2
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'b3lyp/6-311g(d,p), software: gaussian':
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factor: 0.967
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source: 2
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'b3lyp/6-311+g(3df,2p), software: gaussian':
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factor: 0.967
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source: 2
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'b3lyp/6-311+g(3df,2pd), software: gaussian':
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factor: 0.970
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source: 2
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'b3lyp/cc-pvtz, software: gaussian':
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factor: 0.998
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source: 2
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'b3lyp/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
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factor: 1.002
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source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
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'b3lyp/aug-cc-pvtz, software: gaussian':
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factor: 0.999
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source: 2
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'b3lyp/def2tzvp, software: gaussian':
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factor: 0.999
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source: 2
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'm062x/6-31g(d,p), software: gaussian':
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factor: 0.952
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source: 2
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'm062x/6-31+g(d,p), software: gaussian':
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factor: 0.979
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source: 3
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'm062x/6-311+g(d,p), software: gaussian':
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factor: 0.983
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source: 3
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'm062x/6-311++g(d,p), software: gaussian':
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factor: 0.983
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source: 3
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'm062x/cc-pvtz, software: gaussian':
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factor: 0.955
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source: 2
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'm062x/aug-cc-pvdz, software: gaussian':
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factor: 0.993
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source: 3
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'm062x/aug-cc-pvtz, software: gaussian':
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factor: 0.985
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source: 1
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note: 'Table 3, also in [3]'
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'm062x/def2tzvp, software: gaussian':
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factor: 0.984
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source: 3
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'm062x/def2qzvp, software: gaussian':
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factor: 0.983
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source: 3
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'm062x/def2tzvpp, software: gaussian':
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factor: 0.983
90+
source: 1
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note: 'Table 3, also in [3]'
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'm08so/mg3s*, software: gaussian':
93+
factor: 0.995
94+
source: 1
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note: "Table 3, taken as 'M08-SO/MG3S'"
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'm11/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
97+
factor: 0.995
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source: 4
99+
note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
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'b97d3/def2msvp, software: gaussian':
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factor: 1.014
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source: 4
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'wb97xd/cc-pvtz, software: gaussian':
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factor: 0.987
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source: 4
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'wb97xd/cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
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factor: 0.991
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source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
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'wb97xd/apr-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
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factor: 0.992
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source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
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'wb97xd/jul-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
115+
factor: 0.992
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source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
118+
'wb97xd/aug-cc-pvtz, software: gaussian':
119+
factor: 0.988
120+
source: 4
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note: "also in [3], taken as 'wB97X-D/maug-cc-pVTZ', gaussian 16"
122+
'wb97xd/aug-cc-pvtz, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
123+
factor: 0.992
124+
source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
126+
'wb97xd/6-311++g(d,p), software: gaussian':
127+
factor: 0.988
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source: 4
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'wb97xd/def2svp, software: gaussian':
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factor: 0.986
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source: 4
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'wb97xd/def2tzvp, software: gaussian':
133+
factor: 0.988
134+
source: 4
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'wb97xd/def2tzvp, solvation_method: smd, solvent: dimethylsulfoxide, software: gaussian':
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factor: 0.991
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source: 4
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note: 'gaussian 16, calculated w/o NH3 since it does not converge in solvent'
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'wb97xd3/def2-tzvp, software: qchem':
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factor: 0.984
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source: 4
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'wb97xd3/def2-tzvpd, solvation_method: smd, solvent: dimethylsulfoxide, software: orca':
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factor: 0.993
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source: 4
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note: 'orca 6'
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'wb97m-v/def2-tzvpd, software: qchem':
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factor: 1.002
148+
source: 4
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'b2plypd3/cc-pvtz, software: gaussian':
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factor: 0.993
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source: 4
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'b2plypd3/aug-cc-pvtz, software: gaussian':
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factor: 0.995
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source: 4
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'b2plypd3/def2tzvp, software: gaussian':
156+
factor: 0.995
157+
source: 4
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'apfd/def2tzvp, software: gaussian':
159+
factor: 0.993
160+
source: 4
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'apfd/def2tzvpp, software: gaussian':
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factor: 0.992
163+
source: 4
164+
'mp2/cc-pvdz, software: gaussian':
165+
factor: 0.953
166+
source: 2
167+
'mp2/cc-pvtz, software: gaussian':
168+
factor: 0.950
169+
source: 2
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'mp2/cc-pvqz, software: gaussian':
171+
factor: 0.962
172+
source: 2
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'cbs-qb3, software: gaussian':
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factor: 1.004
175+
source: 5
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note: '0.99 * 1.014, the 0.99 value is the ZPE scale factor of CBS-QB3'
177+
'cbs-qb3-paraskevas, software: gaussian':
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factor: 1.004
179+
source: 5
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note: 'Same as cbs-qb3, added for consistency with Arkane'
181+
'ccsd/cc-pvdz, software: molpro':
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factor: 0.947
183+
source: 2
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note: "taken as 'CCSD/cc-pVDZ'"
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'ccsd(t)/cc-pvdz, software: molpro':
186+
factor: 0.979
187+
source: 2
188+
'ccsd(t)/cc-pvtz, software: molpro':
189+
factor: 0.975
190+
source: 2
191+
'ccsd(t)/cc-pvqz, software: molpro':
192+
factor: 0.970
193+
source: 2
194+
'ccsd(t)/aug-cc-pvdz, software: molpro':
195+
factor: 0.963
196+
source: 2
197+
'ccsd(t)/aug-cc-pvtz, software: molpro':
198+
factor: 1.001
199+
source: 3
200+
'ccsd(t)/aug-cc-pvqz, software: molpro':
201+
factor: 0.975
202+
source: 2
203+
'ccsd(t)/cc-pv(t+d)z, software: molpro':
204+
factor: 0.965
205+
source: 2
206+
'ccsd(t)-f12/cc-pvdz-f12, software: molpro':
207+
factor: 0.997
208+
source: 3
209+
note: "taken as 'CCSD(T)-F12a/cc-pVDZ-F12'"
210+
'ccsd(t)-f12/cc-pvtz-f12, software: molpro':
211+
factor: 0.998
212+
source: 3
213+
note: "taken as 'CCSD(T)-F12a/cc-pVTZ-F12'"
214+
'ccsd(t)-f12/cc-pvqz-f12, software: molpro':
215+
factor: 0.998
216+
source: 3
217+
note: "taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF'"
218+
'ccsd(t)-f12/cc-pcvdz-f12, software: molpro':
219+
factor: 0.997
220+
source: 3
221+
note: "taken as 'CCSD(T)-F12a/cc-pVDZ-F12'"
222+
'ccsd(t)-f12/cc-pcvtz-f12, software: molpro':
223+
factor: 0.998
224+
source: 3
225+
note: "taken as 'CCSD(T)-F12a/cc-pVTZ-F12'"
226+
'ccsd(t)-f12/aug-cc-pvdz, software: molpro':
227+
factor: 0.997
228+
source: 3
229+
note: "taken as 'CCSD(T)/cc-pVDZ'"
230+
'ccsd(t)-f12/aug-cc-pvtz, software: molpro':
231+
factor: 0.998
232+
source: 3
233+
note: "taken as CCSD(T)-F12a/cc-pVTZ-F12"
234+
'ccsd(t)-f12/aug-cc-pvqz, software: molpro':
235+
factor: 0.998
236+
source: 3
237+
note: "taken as 'CCSD(T)-F12b/VQZF12//CCSD(T)-F12a/TZF'"

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