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Relative calculated enthalpy and free energy changes for the different structures of the AG b2+ ion.
| B3LYP/6-311++G(d,p) | ||
|---|---|---|
| ΔΔH298.15 (kJ/mol) | ΔΔG298.15 (kJ/mol) | |
| diketo O Gly | 0.0 | 0.0 |
| diketo O Ala | 2.2 | 3.1 |
| oxaz N ring (Gly) | 16.8 | 16.7 |
| oxaz N free NH2 (Ala) | 31.4 | 31.6 |
| diketo N Ala | 56.1 | 56.9 |
| diketo N Gly | 63.1 | 63.8 |
