Table 2. Calculated Binding Energies, ΔE (BSSE Uncorrected), and ΔEcp (BSSE Corrected) of Complexes 1–3 with GSH and VC (All Energies in kJ·mol–1).
| comp. | EGSH(VC)–complex | EGSH(VC) | Ecomplex | ΔE | ΔEcp |
|---|---|---|---|---|---|
| 1a | –10852579.3 | –3689386.2 | –7162944.1 | –249.0 | –167.7 |
| 2a | –10852580.8 | –3689397.3 | –7162947.9 | –235.6 | –164.2 |
| 3a | –11153348.4 | –3689397.4 | –7463636.9 | –314.1 | –221.6 |
| 1b | –8961063.9 | –1797909.6 | –7162948.1 | –206.2 | –141.6 |
| 2b | –8961015.5 | –1797924.3 | –7162956.6 | –134.6 | –83.5 |
| 3b | –9261766.3 | –1797917.4 | –7463647.7 | –201.2 | –137.8 |
a
Expresses complexes with GSH.
b
Expresses complexes with VC.