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Calculated binding energies (in kJ/mol) of the coordination bond (CB) and various hydrogen bonds (HB) in different electronic states at the level of TD-RI-BP86 with the basis set TZVP
| CB | HB-I + HB-II | HB-III + HB-IV | HB-V + HB-VI | |
|---|---|---|---|---|
| S0 | 56.42 | 68.83 | 25.41 | 49.76 |
| S1 | 61.76 | 73.91 | 32.09 | 50.28 |
