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QM/MM and AM1-SSP for the enzymatic and gas-phase dehalogenation reaction, respectively, kcal/mol
| ES | Enzyme TS | Difference | |
|---|---|---|---|
| COMF1 | |||
| Enzyme | −202.8 | −186.6 | 16.2 |
| Gas phase | −171.2 | −151.2 | 20.0 |
| COMF2 | |||
| Enzyme | −203.6 | −184.2 | 19.4 |
| Gas phase | −174.3 | −152.9 | 21.4 |
