. 2022 Mar 7;12(12):7516–7528. doi: 10.1039/d1ra07269b

Optimized Au–Au distance, R_e (pm), for the dimer models [AuCl(CNH)]₂ and [AuCl(CO)]₂ in the S₀, S₁ and T₁ states.

Model	Method	Au–Au (S₀)	Au–Au (S₁)	Au–Au (T₁)
[AuCl(CNH)]₂	SCS-MP2	356.6	281.9	263.7
	B3LYP	350.8	269.5	267.7
	PBE	352.6	269.5	268.8
[AuCl(CO)]₂	SCS-MP2	356.9	290.7	297.2
	B3LYP	345.9	273.7	271.3
	PBE	347.1	273.2	272.2

Optimized Au–Au distance, Re (pm), for the dimer models [AuCl(CNH)]2 and [AuCl(CO)]2 in the S0, S1 and T1 states.