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| parameters | ΔE, kcal·mol–1 | ΔEZPE, kcal·mol–1 | ΔH, kcal·mol–1 | ΔΔG, kcal·mol–1 |
|---|---|---|---|---|
| [H6L(F)2]4+ | –905.1(−158.5) | –904.3(−163.0) | –906.0(−163.8) | –887.7(−147.6) |
| [H6L(Cl)2]4+ | –761.3 (−56.2) | –760.2(−61.6) | –761.3(−61.8) | –744.4(−46.8) |
| [H6L(Br)2]4+ | –752.8 (−57.6) | –752.8 (−59.9) | –752.2 (−59.9) | –737.4 (−44.8) |
| [H6L(I)2]4+ | –737.9(−55.0) | –737.9(−57.4) | –738.5(−57.3) | –721.8(−43.0) |
PCM model data are shown in parentheses.
