Isomers

LANL2DZ

HOMO

LUMO

DE(L-H)

α-RuCl2(Azpy)2

−0.205

−0.122

0.082

−1301.072

β-RuCl2(Azpy)2

−0.203

−0.118

0.0845

−1301.067

g-RuCl2(Azpy)2

−0.198

−0.124

0.074

−1301.059

d-RuCl2(Azpy)2

−0.192

−0.126

0.066

−1301.061

ε-RuCl2(Azpy)2

−0.198

−0.123

0.075

−1300.062