Table 5.

Hirshfeld (Q_H) and QTAIM Bader (Q_B) Atomic and Ligand Charges Computed at the Experimental Geometries of the Ground State (GS) and Excited States (ES) at the DFT(BP86)/TZP/ZORA Level of Theory^a

atom/ligand	$Q_{\mathrm{H}}^{\text{GS}}/\mathrm{e}$	$Q_{\mathrm{H}}^{\text{ES}}/\mathrm{e}$	ΔQH/e	$Q_{\mathrm{B}}^{\text{GS}}/\mathrm{e}$	$Q_{\mathrm{B}}^{\text{ES}}/\mathrm{e}$	ΔQB/e
Ag1	+0.144	+0.063	−0.081	+0.165	+0.034	−0.131
Ag2	+0.130	+0.059	−0.071	+0.125	+0.008	−0.117
Cu1	+0.209	+0.203	−0.006	+0.538	+0.555	+0.018
Cu2	+0.212	+0.205	−0.007	+0.539	+0.556	+0.017
P1 ligand	+0.193	+0.146	−0.047	+0.639	+0.425	−0.214
P2 ligand	+0.186	+0.164	−0.022	+0.644	+0.578	−0.066
P3 ligand	+0.196	+0.160	−0.036	+0.652	+0.556	−0.096
P4 ligand	+0.211	+0.131	−0.081	+0.663	+0.506	−0.157
N1 indole	−0.351	−0.276	+0.075	−1.001	−0.742	+0.260
N2 indole	−0.374	−0.268	+0.106	−0.989	−0.796	+0.193
N3 indole	−0.382	−0.297	+0.085	−0.988	−0.850	+0.138
N4 indole	−0.373	−0.289	+0.085	−0.984	−0.830	+0.154

^aCharge changes (ΔQ) are the differences between ES and GS.