Isomers | LANL2DZ | |||
HOMO | LUMO | DE(L-H) | G˚ | |
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 |