| CCSD(T) | Single double coupled cluster with perturbative triples |
| EDA | Energy Decomposition Analysis |
| CDFT | Conceptual Density Functional Theory |
| DFT | Density Functional Theory |
| DZ | Double Zeta |
| TZ2P | Triple-Zeta with two polarization functions |
| QZ4P | Valence Quadruple-Zeta + 4 polarization function, relativistically optimized |
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