Table 9.
B3LYP/6-311G++(2d,2p)/LanL2DZ free energy (G) and relative free energy (ΔG) and GD3-B3LYP/6-311G++(2d,2p)/LanL2DZ for activation energies (Ga) of TSs leading to the corresponding complexes.
| Inhibitor | Stationary points | G | ΔG | ΔGa |
|---|---|---|---|---|
| (a.u.) | (kcal.mol−1) | (kcal.mol−1) | ||
| SSBO | SSBO+2Fe | −612.3141672 | - | − |
| CM1 | −612.3646541 | −31.681 | − | |
| CM2 | −612.3932752 | −49.641 | − | |
| TS-CM1 (B3LYP) | −612.2101783 | - | 65.254 | |
| TS-CM1 (B3LYP-GD3) | −612.2110640 | - | 64.697 | |
| TS-CM2 (B3LYP) | −612.2309541 | - | 52.217 | |
| TS-CM2 (B3LYP-GD3) | −612.2314285 | - | 51.919 | |
| SSBM | SSBM+2Fe | −723.1201421 | - | − |
| CM3 | −723.2184658 | −61.699 | − | |
| CM4 | −723.3168245 | −61.721 | − | |
| TS-CM3 (B3LYP) | −723.0770750 | - | 27.025 | |
| TS-CM3 (B3LYP-GD3) | −723.0770832 | - | 27.019 | |
| TS-CM4 (B3LYP) | −723.0698098 | - | 31.584 | |
| TS-CM4 (B3LYP-GD3) | −723.0698174 | - | 31.579 | |
| SSBP | SSBP+2Fe | −805.4102132 | - | − |
| CM5 | −805.5085194 | −61.688 | − | |
| CM6 | −805.5085608 | −61.714 | − | |
| TS-CM5 (B3LYP) | −805.3671461 | - | 27.025 | |
| TS-CM5 (B3LYP-GD3) | −805.3672510 | - | 26.959 | |
| TS-CM6 (B3LYP) | −805.3494651 | - | 38.120 | |
| TS-CM6 (B3LYP-GD3) | −805.3494651 | - | 38.119 |