| MDPI | Multidisciplinary Digital Publishing Institute |
| DOAJ | Directory of open access journals |
| B3LYP | Becke 3-parameter Lee–Yang–Parr density functional |
| D3 | Third-generation Grimme parametrization of density functional dispersion correction |
| BJ | Becke and Johnson damping function for small interatomic distances |
| ZPVE | Harmonic zero-point vibrational energy |
| 2Br | 2-Bromo-acetophenone |
| 4Br | 4-Bromo-acetophenone |
| 2Cl | 2-Chloro-acetophenone |
| 4Cl | 4-Chloro-acetophenone |
| 0F | Acetophenone |
| 2F | 2-Fluoro-acetophenone |
| 4F | 4-Fluoro-acetophenone |
| PhOH | Phenol |
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