Table S2. Frontier Molecular Orbitals of [Ru(NH3)4(O2C6H4)]1+ (C2V) by DFT Methods.
|
Orbital |
e, eV (B3LYP) |
||||||||
|
|
LanL2DZ |
CEP-121G |
DZVP |
||||||
|
|
G |
a |
b |
G |
a |
b |
G |
a |
b |
|
LUMO+3 |
b2 |
-3.22 |
-3.12* |
b2 |
-3.30 |
-3.23 |
b1 |
-3.32 |
-3.24 |
|
LUMO+2 |
a1 |
-3.23 |
-3.17* |
b1 |
-3.33 |
-3.31 |
b2 |
-3.32 |
-3.24 |
|
LUMO+1 |
b1 |
-3.46 |
-3.44 |
a1 |
-3.46 |
-3.35 |
a1 |
-3.48 |
-3.42 |
|
LUMO |
b1 |
-3.74 |
-3.74 |
a1 |
-4.27 |
-4.27 |
a1 |
-3.70 |
-3.69 |
|
SOMO |
b1 |
-8.10 |
-6.17 |
b1 |
-8.20 |
-6.23 |
b1 |
-8.11 |
-6.22 |
|
HOMO-1 |
a1 |
-8.55 |
-8.32* |
a1 |
-8.62 |
-8.37* |
a1 |
-8.63 |
-8.49* |
|
HOMO-2 |
a2 |
-8.60 |
-8.39* |
a2 |
-8.66 |
-8.46* |
a2 |
-8.68 |
-8.54* |
|
HOMO-3 |
b1 |
-9.44 |
-8.49 |
b1 |
-9.51 |
-8.53 |
b1 |
-9.31 |
-8.71 |
|
HOMO-4 |
a2 |
-9.46 |
-9.30 |
a2 |
-11.04 |
-9.35 |
a2 |
-9.56 |
-9.39 |
|
HOMO-5 |
a1 |
-10.94 |
-10.83 |
a1 |
-11.52 |
-10.93 |
a1 |
-10.91 |
-10.79 |
*
HOMO-1(b) corresponds to HOMO-2(a), HOMO-2(b)
corresponds to HOMO-1(a).
a and b refer to spin.