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. 2015 Dec 15;25(1):277–285. doi: 10.1002/pro.2819

Table 1.

QM/MM Computed Barrier Heights for C—H Bond Activation in Camphor Comparing B3LYP and B3LYP‐D3 Along With DBLOC Correction

Method ΔE TS ΔE TS + ZPE ΔE TS + ZPE + DBLOC
B3LYP/LACVP*/LACV3P** 21.0 17.5 15.2
B3LYP‐D3/LACVP*/LACV3P** 16.8 13.3 10.0
B3LYP/LACVP* 22.9 19.4 16.1
B3LYP‐D3/LACVP* 18.8 15.3 12.0

All energies in kcal/mol.