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. 2023 Sep 25;19(19):6796–6804. doi: 10.1021/acs.jctc.3c00541

Table 1. Individual Contributions to Harmonic Free Energy Corrections of the DFT Reaction Barriers at 523 Ka.

Contribution revPBE+vdWsurf BEEF-vdW
C0→Tvib –16 –18
–ΔTSvib 25 16
ΔZPVE –60 –74
Sum –51 –76
a

The final line is the overall correction. All values are given in meV.