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Changes in electronic energy, Gibbs free energy, enthalpy, and entropy for formation of complexes defined by reactions 1 and 2.
| System | ΔEe (kcal/mol) | ΔGs (kcal/mol) | ΔHs (kcal/mol) | ΔSs (cal/mol) | HOMO-LUMO Gap (eV) |
|---|---|---|---|---|---|
| 8-coordinate Complex A | −118.1 | −88.8 | −52.2 | 120.0 | 3.8 |
| 7-coordinate Complex B | −30.3 | −25.5 | −26.5 | −3.3 | 3.7 |
| 7-coordinate Complex C | −35.1 | −31.0 | −32.2 | −3.2 | 4.2 |
