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Substitution Energies in kcal/mol Computed for Eq 4 Using Different Methods
| method | n = 1 | n = 2 | MAE |
|---|---|---|---|
| LNO–CCSD(T) | −202.0 | −315.9 | |
| PBE0+vdW | −201.9 | −316.8 | 0.5 |
| AMOEBABIO18 | −214.3 | −330.5 | 13.5 |
| AMOEBABIO18-HFC22 | −209.8 | −323.1 | 7.5 |
| AMOEBABIO18-HFC22 + NB-fix | −206.5 | −315.5 | 2.4 |
