| DFT | Density Functional Theory |
| PCM | Polarizable Continuum Model |
| QTAIM | Quantum Theory of Atoms In Molecules |
| NCI | Non-Covalent Interactions index |
| HB | Hydrogen Bond |
| GP | Gas Phase |
| PT | Proton Transfer |
| BCP | Bond Critical Point |
| RCP | Ring Critical Point |
| RDG | Reduced Density Gradient |
| CCDC | Cambridge Crystallographic Data Centre |
| PES | Potential Energy Surface |