Table 8. Calculated (QM/MM) and observed changes in the Rh—P distances Δ on excitation (Å).

QM/MM TZP	Ground	Excited	Δ(theory)	Δ(experimental)	σ(experimental)
Rh1—P1	2.285	2.295	0.010	0.018	0.033	Bridging 1
Rh2—P2	2.297	2.276	−0.021	−0.027	0.028
Rh1—P3	2.307	2.281	−0.026	−0.018	0.029	Bridging 2
Rh2—P4	2.281	2.284	0.003	−0.006	0.030
Rh2—P5	2.324	2.320	−0.004	0.035	0.028	Terminal 1
Rh2—P6	2.311	2.339	0.028	0.020	0.030
Rh1—P7	2.333	2.370	0.037	0.045	0.022	Terminal 2
Rh1—P8	2.330	2.338	0.008	−0.058	0.022