Complexes

B3lyp

VEA_S0

VIP_S0

E_T1

^aVAE_T1

^bVIP_T1

α-RuCl₂(Azpy)₂

−0.08

0.245

0

-

-

$\text{Fac-Ru}{\left(\text{Azpy}\right)}_3^{2+}$

−0.29

0.467

0.085

−0.373

0.382

$\text{Mer-Ru}{\left(\text{Azpy}\right)}_3^{2+}$

−0.29

0.466

0

-

-

$\text{Ru}{\left(\text{Bipy}\right)}_3^{2+}$

−0.24

0.443

0

-

-

NAMI

0.083

0.147

2.574

−2.491

−2.427

NAMI-A

0.055

0.173

2.024

−1.969

−1.851

RuCl₃Terpy

−0.09

0.293

1.475

−1.568

−1.182

RuCl₃(H₂O)₂Gly

−0.07

0.319

2.627

−2.696

−2.308

RuCl₃(H₂O)₃

−0.06

0.327

2.26

−2.317

−1.933