| DFT | density-functional theory |
| DFTB | density-functional tight-binding |
| MD | molecular dynamics |
| BO | Born–Oppenheimer |
| B3LYP | Becke three-parameter Lee–Yang–Parr exchange-correlation functional |
| PBE | Perdew–Burke–Ernzerhof exchange-correlation functional |
| PCM | polarizable continuum model |
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