| KIE | Kinetic isotope effect |
| PI | Path integral |
| PI-FEP/UM | Path integral combined with free energy perturbation and umbrella sampling |
| QM | Quantum mechanical |
| QM/MM | Quantum mechanics/molecular mechanics |
| HCH | Hexachlorocyclohexane |
| PMF | Potential of Mean Force |
| CSIA | Compound-specific isotope analysis |
| PCM | Polarizable continuum model |
| MD | Molecular dynamics |
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