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Correct the G4 harmonic frequency scale factor to 0.9992 #1039

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Correct the G4 harmonic frequency scale factor to 0.9992 #1039

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7 changes: 4 additions & 3 deletions data/freq_scale_factors.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@ sources:
3: 'http://comp.chem.umn.edu/freqscale/190107_Database_of_Freq_Scale_Factors_v4.pdf'
4: 'Calculated as described in 10.1021/ct100326h'
5: 'J.A. Montgomery, M.J. Frisch, J. Chem. Phys. 1999, 110, 2822-2827, DOI: 10.1063/1.477924'
6: 'L.A. Curtiss, P.C. Redfern, K. Raghavachari, J. Chem. Phys. 2007, 126, 084108, DOI: 10.1063/1.2436888'

freq_scale_factors:
'hf/sto3g, software: gaussian':
Expand Down Expand Up @@ -179,9 +180,9 @@ freq_scale_factors:
source: 5
note: 'Same as cbs-qb3, added for consistency with Arkane'
'g4, software: gaussian':
factor: 0.994
source: 4
note: '0.980 * 1.014, the 0.980 value is the ZPE scale factor of G4, fitted with Truhlar''s method over the 15-species standard set'
factor: 0.9992
source: 6
note: '0.9854 * 1.014, the 0.9854 value is the ZPE scale factor of G4'
'ccsd/cc-pvdz, software: molpro':
factor: 0.947
source: 2
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