element | Zn | Fe | ||
HOMO | LUMO | HOMO | LUMO | |
Gaseous atom | −0.631103 | −0.068509 | −0.38133 | −0.267288 |
Gaseous M2+ | −3.24689 | −2.10359 | −2.48697 | −2.07917 |
atom in water | −0.485524 | 0.0496553 | −0.250246 | −0.149465 |
MCl2 | −0.861366 | −0.210359 | −0.7141 | −0.45475 |
MCl2 in water | −0.796297 | −0.122103 | −0.651558 | −0.263218 |
M2+ in water | −1.4515 | −0.389995 | −0.790283 | −0.38154 |
M2+ in water and field | −1.45148 | −0.389995 | −0.786922 | −0.385373 |
MCl2 in water and field | −0.79627 | −0.122103 | −0.651611 | −0.263218 |
atom in wate and field | −0.485524 | 0.0496553 | −0.356489 | −0.16971 |