Decomposition interaction energy V(R_e) in the equilibrium distance (R_e) by aurophilic (dispersion) and electrostatic (dipole–dipole and inductive) terms. The energies are in kJ mol⁻¹ and distances in pm.

Monomer	Method	Au (basis)	R e	Aurophilic	ΔEelect
[AuCl(CNH)]2 (5)	MP2	2f	352.2	−24.9	−17.4
	SCS-MP2	2f	362.7	−14.3	−20.6
	CCSD(T)	2f	360.9	−13.7	−21.2
	MP2	3f2g	346.7	−31.6	−13.0
	SCS-MP2	3f2g	356.6	−17.2	−18.4
	CCSD(T)	3f2g	360.7	−20.2	−17.1
	PBE-D3	3f2g	352.6	−14.8	−23.3
	B3LYP-D3	3f2g	350.8	−28.3	−17.7
[AuCl(CNCH3)]2 (6)	MP2	2f	352.5	−25.4	−21.9
	SCS-MP2	2f	358.8	−15.1	−25.5
	CCSD(T)	2f	363.7	−16.1	−24.1
	MP2	3f2g	346.0	−32.3	−18.0
	SCS-MP2	3f2g	354.4	−20.8	−21.3
	CCSD(T)	3f2g	359.8	−18.9	−23.6
	PBE-D3	3f2g	347.8	−17.6	−29.3
	B3LYP-D3	3f2g	346.9	−23.3	−30.9
[AuCl(CNCy)]2 (7)	MP2	2f	349.8	−28.8	−17.6
	SCS-MP2	2f	358.8	−20.3	−19.9
	CCSD(T)	2f	360.5	−17.3	−21.8
	MP2	3f2g	344.6	−35.4	−14.3
	SCS-MP2	3f2g	354.4	−26.3	−16.3
	PBE-D3	3f2g	347.3	−18.7	−26.4
	B3LYP-D3	3f2g	345.8	−34.4	−19.8
[AuCl(CO)]2 (8)	MP2	2f	352.3	−23.9	−7.0
	SCS-MP2	2f	362.8	−15.7	−9.8
	CCSD(T)	2f	363.6	−15.3	−9.9
	MP2	3f2g	344.2	−31.1	−2.7
	SCS-MP2	3f2g	356.9	−20.7	−7.3
	CCSD(T)	3f2g	356.4	−19.7	−7.2
	PBE-D3	3f2g	347.1	−14.2	−14.9
	B3LYP-D3	3f2g	345.9	−27.4	−8.4