Transition energies (in eV) and wavelengths (in nm) for the S0 → S1 and S0 → T1 absorption processes and for the T1 → S0 emission process in the monomers and dimers in the models.
| System | Method | S0 → S1 eV (nm) | T1 → S0 eV (nm) | Stokes shift S0 → S1⋯T1 → S0 eV | S0 → T1 eV (nm) | Stokes shift S0 → T1 → S0 eV |
|---|---|---|---|---|---|---|
| [AuCl(CNH)] (1) | SCS-CC2 | 6.37(195) | 1.46(848) | 4.91 | 6.04(205) | 4.58 |
| B3LYP | 5.32(233) | 1.50(825) | 3.82 | 5.21(238) | 3.71 | |
| PBE | 5.10(243) | 1.73(714) | 3.37 | 4.95(251) | 3.22 | |
| [AuCl(CNH)]2 (5) | SCS-CC2 | 5.25(236) | 2.84(436) | 2.41 | 4.75(263) | 1.91 |
| B3LYP | 4.86(255) | 2.63(471) | 2.23 | 4.81(256) | 2.18 | |
| PBE | 4.48(277) | 1.87(662) | 2.99 | 4.41(280) | 2.54 | |
| [AuCl(CO)] (4) | SCS-CC2 | 6.25(198) | 1.48(836) | 4.77 | 5.94(209) | 4.46 |
| B3LYP | 5.15(241) | 1.52(833) | 3.63 | 5.00(248) | 3.48 | |
| PBE | 4.92(252) | 1.48(837) | 3.44 | 4.85(255) | 3.37 | |
| [AuCl(CO)]2 (8) | SCS-CC2 | 5.52(225) | 2.99(414) | 2.52 | 5.57(222) | 2.58 |
| B3LYP | 4.82(257) | 2.33(532) | 2.49 | 4.78(259) | 2.45 | |
| PBE | 3.96(313) | 2.05(604) | 1.91 | 4.21(294) | 2.16 |