Table 1.
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.
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.