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