| DFT | Density functional theory |
| CCSD(T) | Coupled cluster single-double and perturbative triple |
| DLPNO-CCSD(T) | Domain-based local pair natural orbital coupled-cluster theory |
| ZPE | Zero-point energy |
| VCD | Vibrational circular dichroism |
| IR | Vibrational infrared spectrum |
| BOFA | Boltzmann Optics Full Ader code (module nanothermodynamics) |
| GALGOSON | Global genetic algorithm of University of Sonora |
| SSh | Sandwich structure hollow |
| AdNDP | Adaptive natural density partitioning |
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