| DFT | Density Functional Theory |
| HOMO | Higher Occupied Molecular Orbital |
| LUMO | Lower Unoccupied Molecular Orbital |
| KID | Koopmans in DFT |
| IEF-PCM | Integral Equation Formalism-Polarized Continuum Model |
| SMD | Solvation Model Density |
| SCF | Self Consistent Field |
| ASD | Atomic Spin Density |
| MBS | Minimum Basis Set |