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