Table 8. Various measures of non-H-atom ADP differences for the cc-pVTZ basis set at several temperatures and both HF and BLYP methods.

Mean absolute differences (MADs) 〈|ΔU _ij|〉 with corresponding σ_pop, both in Ų; mean differences (MDs) 〈ΔU _ij〉 with corresponding σ_pop, both in Ų; csu-weighted root-mean-square differences (wRMSDs) 〈[ΔU _ij/csu(U _ij)]²〉^1/2; mean ratios (MRs) for diagonal ADPs 〈r〉 = 〈U _ii(X-ray)/U _ii(neutron)〉 with corresponding σ_pop. No. of data averaged = 60.

T (K)	Method	〈|ΔU ij|〉	σpop	〈ΔU ij〉	σpop	〈[ΔU ij/csu]2〉1/2	〈r〉	σpop
12	HF	0.001056	0.001045	−0.000815	0.001485	2.525565	0.750579	0.166088
	BLYP	0.001153	0.001136	−0.000905	0.001619	2.734121	0.711751	0.177196
50	HF	0.001152	0.001213	−0.000880	0.001673	2.589051	0.788322	0.163865
	BLYP	0.001194	0.001290	−0.000951	0.001758	2.686887	0.763786	0.164968
150	HF	0.001137	0.001163	−0.000768	0.001627	2.211385	0.895412	0.092325
	BLYP	0.001249	0.001194	−0.000853	0.001727	2.326422	0.879288	0.095122
295	HF	0.001336	0.001072	−0.000784	0.001713	1.486372	0.966640	0.062434
	BLYP	0.001357	0.001008	−0.000759	0.001691	1.415492	0.967150	0.065682