Table 1. Calculated Bond Lengths of Ag–X with Various Methods and Basis Sets (See Table S2 for More Detailed Basis Set Descriptions and References) and Deviation from Experimental Values.

		bond length (Å)
	methods	Ag–H	Ag–O	Ag–F	Ag–Cl	Ag–OH	Ag–Br	Ag–I	MSE	MAE	RMSE
	experimental	1.617	2.003	1.983	2.281	2.016	2.393	2.545
1	B3LYP def2-SVP	1.633	2.025	2.011	2.330	2.040	2.439	2.608
		[0.016]	[0.022]	[0.027]	[0.050]	[0.024]	[0.046]	[0.063]	0.035	0.035	0.039
2	B3LYP 6-31 + G(d), def2-SVP	1.624	2.007	1.980	2.317	2.019	2.439	2.608
		[0.007]	[0.004]	[−0.004]	[0.036]	[0.003]	[0.046]	[0.063]	0.022	0.023	0.033
3	B3LYP 6–311++G(2d,2p), def2-TZVP	1.619	2.017	2.008	2.323	2.034	2.434	2.593
		[0.002]	[0.014]	[0.025]	[0.042]	[0.018]	[0.041]	[0.049]	0.027	0.027	0.032
4	B3LYP def2-TZVP	1.619	2.007	1.997	2.308	2.025	2.434	2.593
		[0.002]	[0.004]	[0.014]	[0.027]	[0.009]	[0.041]	[0.049]	0.021	0.021	0.027
5	B3LYP VDZ	1.623	1.994	1.973	2.312	2.011	2.434	2.603
		[0.006]	[−0.009]	[−0.010]	[0.031]	[−0.050]	[0.041]	[0.057]	0.016	0.023	0.030
6	B3LYP aVTZ	1.616	1.999	1.992	2.306	2.020	2.425	2.585
		[−0.001]	[−0.004]	[0.009]	[0.025]	[0.004]	[0.032]	[0.040]	0.015	0.017	0.022
7	BP86 VDZ	1.610	1.959	1.968	2.292	2.004	2.412	2.580
		[−0.007]	[−0.044]	[−0.015]	[0.011]	[−0.012]	[0.019]	[0.035]	–0.002	0.021	0.024
8	PBE0 VDZ	1.621	1.989	1.968	2.294	2.000	2.412	2.578
		[0.004]	[−0.014]	[−0.015]	[0.013]	[−0.016]	[0.019]	[0.033]	0.003	0.016	0.018