Table 5.
ℓmax | Neutral (a.u.) | Cation (a.u.) | Anion (a.u.) | IP (kcal∕mol) | EA (kcal∕mol) |
---|---|---|---|---|---|
Gas phase | −157.851 756 | −157.599 563 | −157.876 687 | 158.20 | 15.68 |
In solution | QM∕MM | ||||
Point charge | −158.029 414 | −157.760 226 | −158.061 139 | 168.81 | 19.83 |
ℓmax=0 | −158.032 468 | −157.762 401 | −158.074 108 | 169.50 | 26.06 |
ℓmax=1 | −158.011 596 | −157.743 046 | −158.050 377 | 168.35 | 24.21 |