Table 2: Relative energies (kcal/mol) and orbital energies (eV) of HOMOs and LUMOs for [RuCl3(hqn)NO], [RuCl3(2mqn)NO], and [RuCl3(2cqn)NO] complexes.

[RuCl3(hqn)NO][RuCl3(2mqn)NO][RuCl3(2cqn) NO]

Relative energies (S = 0)−2082.3318613−2121.6585791−2541.9469066
Relative energies (S = 1)−2082.291264−2121.6052187−2541.8973426
Δ(S1-S0)25.47533.48431.102

LUMO−2.728−2.708−2.762
LUMO-HOMO gap3.2073.1643.222
HOMO−5.935−5.872−5.984