Table 2.

SOC values (cm^-1) and energy gaps (${\mathsf{\Delta }\mathrm{E}}_{{\mathrm{S}}_{\mathrm{n}}-{\mathrm{T}}_{\mathrm{m}}}$ eV) between the involved excited states calculated at B3LYP/cc-pVDZ//M06/6 − 31G * and M06/6 − 31 + G* levels of theory.

	MgTPP	ZnTPP	CdTPP	PdTPP
$|\langle {\Psi }_{S_1}|{\widehat{H}}_{so}|{\Psi }_{T_1}\rangle |$ $\mathsf{\Delta }{E}_{S_1-T_1}$	0.31 0.73	1.64 0.68	14.01 0.80	28.99 0.68
$|\langle {\Psi }_{S_1}|{\widehat{H}}_{so}|{\Psi }_{T_2}\rangle |$ $\mathsf{\Delta }{E}_{S_1-T_2}$	0.15 0.25	0.70 0.23	9.55 0.26	12.81 0.24
$|\langle {\Psi }_{S_2}|{\widehat{H}}_{so}|{\Psi }_{T_1}\rangle |$ $\mathsf{\Delta }{E}_{S_2-T_1}$	0.14 1.58	0.38 1.48	0.52 1.66	4.10 1.40
$|\langle {\Psi }_{S_2}|{\widehat{H}}_{so}|{\Psi }_{T_2}\rangle |$ $\mathsf{\Delta }{E}_{S_2-T_2}$	0.22 1.10	0.05 1.03	4.52 1.12	16.97 0.96