diff --git a/data/freq_scale_factors.yml b/data/freq_scale_factors.yml index 55b1266f94..f8da6a466a 100644 --- a/data/freq_scale_factors.yml +++ b/data/freq_scale_factors.yml @@ -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': @@ -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