| DFT | Density Functional Theory |
| DQMC | Diffusion Quantum Monte Carlo |
| CPMD | Car-Parrinello Molecular Dynamics |
| CC | Coupled Cluster |
| HOMA | Harmonic Oscillator Model of Aromaticity |
| AIM | Atoms In Molecules |
| SAPT | Symmetry-Adapted Perturbation Theory |
| NMR | Nucleic Magnetic Resonance |
| IR | Infrared spectrum |
| PES | Potential Energy Surface |
| TS | Transition State |
| SSP | Second-order Saddle Point |
| HB | hydrogen bond |
| PT | Proton Transfer |
| MP2 | Møller-Plesset second-order perturbation theory |
| BCP | Bond Critical Point |
| RCP | Ring Critical Point |
| BSSE | Basis Set Superposition Error |
| 2D | two-dimensional |