| Bchl | bacteriochlorophyll |
| BCP | bond critical point |
| DOOP | out-of-plane distance |
| HOMO | the highest occupied molecular orbitals |
| LUMO | the lowest unoccupied molecular orbitals |
| QTAIM | quantum theory of atoms in molecules |
| SMD | implicit solvation model based on density |
| TDDFT | time-dependent density functional theory |
| Zn-zdimer | Zn-centered chlorin dimer stacked in z-direction |
| Znchl | Zn-centered chlorin |
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