Table 2.

M–L bond length [Å] and BDE [kcal mol⁻¹] in monocoordinate d¹⁰-ML and dicoordinate d¹⁰-ML₂ complexes^[a]

	M–L	BDE		M–L	BDE		M–L	BDE
CoNH3−[b,c]	1.845	217.1	NiNH3[c]	1.827	77.0	CuNH3+	1.911	70.0
CoPH3−[b,c]	1.971	240.6	NiPH3[c]	1.979	88.0	CuPH3+	2.163	68.7
CoCO−[b,c]	1.630	280.6	NiCO[c]	1.663	109.3	CuCO+	1.833	50.2
Co(NH3)2−[b,c]	1.908	24.0	Ni(NH3)2[c]	1.888	36.2	Cu(NH3)2+	1.919	61.1
Co(PH3)2−[c]	2.051	48.2	Ni(PH3)2[c]	2.108	36.3	Cu(PH3)2+	2.232	48.0
Co(CO)2−[c]	1.715	76.3	Ni(CO)2[c]	1.765	48.6	Cu(CO)2+	1.882	45.0
RhNH3−[c]	2.001	55.5	PdNH3	2.115	21.6	AgNH3+	2.212	48.7
RhPH3−[c]	2.068	89.9	PdPH3	2.172	39.4	AgPH3+	2.415	47.9
RhCO−[c]	1.750	122.0	PdCO	1.861	47.4	AgCO+	2.137	28.4
Rh(NH3)2−[c]	2.089	22.6	Pd(NH3)2	2.106	28.6	Ag(NH3)2+	2.172	45.2
Rh(PH3)2−[c]	2.196	38.2	Pd(PH3)2	2.287	28.6	Ag(PH3)2+	2.444	38.1
Rh(CO)2−[c]	1.866	58.1	Pd(CO)2	1.949	34.7	Ag(CO)2+	2.113	30.7
IrNH3−[c]	1.967	85.0	PtNH3[c]	1.981	50.1	AuNH3+	2.085	71.4
IrPH3−[c]	2.056	126.5	PtPH3[c]	2.095	77.3	AuPH3+	2.240	84.2
IrCO−[c]	1.734	166.3	PtCO[c]	1.776	87.9	AuCO+	1.927	55.0
Ir(NH3)2−[b,c]	2.071	23.6	Pt(NH3)2[c]	2.061	41.6	Au(NH3)2+	2.088	64.6
Ir(PH3)2−[c]	2.190	44.1	Pt(PH3)2[c]	2.249	38.7	Au(PH3)2+	2.351	52.6
Ir(CO)2−[c]	1.854	66.3	Pt(CO)2[c]	1.911	47.1	Au(CO)2+	2.002	40.4

[a] Computed at ZORA-BLYP/TZ2P. Bond dissociation energies (BDEs) are given for the complexes in the electronic configuration corresponding to a d¹⁰s⁰ electron configuration and relative to closed-shell d¹⁰s⁰ metal atoms. [b] The d¹⁰s⁰-type configuration is an excited state of the complex. [c] The d¹⁰s⁰ configuration is an excited state of the atomic metal fragment.