| DFT | Density Functional Theory |
| HOMO | Highest Occupied Molecular Orbital |
| LUMO | Lowest Unoccupied Molecular Orbital |
| SOMO | Single Occupied Molecular Orbital |
| KID | Koopmans In DFT |
| SMD | Solvation Model Density |
| QSAR | Quantitative Structure Activity Relationships |
| IEF-PCM | Integral Equation Formalism-Polarized Continuum Model |
| IP | Ionization Potential energy |
| EA | Electronic Affinity |
| DFTBA | Density Functional Tight-Binding Approximation |
| DD | Dual Descriptor |
| MP2 | Moller-Plesset 2 |
| MP4 | Moller-Plesset 4 |
| CCSD | Coupled Cluster Singles-Doubles |
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