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. Author manuscript; available in PMC: 2020 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2018 Oct 5;14(11):5920–5932. doi: 10.1021/acs.jctc.8b00593

Table 4:

Theory levels and frequency scaling factors for ZPVE

theory level scaling factora
I B3LYP-D3(BJ)/def2-TZVP 0.990 ± 0.005
II B3LYP/pc-2 0.988 ± 0.006
III B3LYP/aug-pc-2 0.989 ± 0.006
IV B2PLYP-D3(BJ)/def2-TZVP 0.984 ± 0.004
V DSD-PBEP86-D3(BJ)/def2-TZVP 0.985 ± 0.004
VI DSD-PBEP86-D3(BJ)/cc-pVTZ 0.984 ± 0.004
VII N12/6-31G(d) 0.984 ± 0.003
a

expanded uncertainties for a 0.95 level of confidence are given