Table 1.

Bond, angle and dipole moment errors relative to standard PBE/6-31G* results for 52 molecules upon geometry optimization. The statistics under the heading ΔE_rxn are adiabatic SCF energy differences corresponding to the homolytic bond dissociation reactions: C₂H₆ + H₂ → 2CH₄, C₂H₄ + 2H₂ → 2CH₄, C₂H₂ + 3H₂ → 2CH₄, N₂H₄ + H₂ → 2NH₃, Si₂H₆ + H₂ → 2SiH₄, and H₂O₂ + H₂ → 2H₂O. μ_SE and μ_UE are the signed and unsigned errors of the property, respectively, and whose units are shown in the row “Avg.”, which displays the average reference value. “N” is the amount of data included in the statistics. The VE1S statistics exclude any contributions from Si₂H₆, which geometry optimizes into a hopelessly nonsensical configuration where all 6 hydrogens are clustered between the two silicons, at which point we can no longer coax SCF convergence. Thus, we expect the true VE1S errors to be larger than those reported here

	Bond		Angle		Dipole		ΔErxn
N	114		98		52		6
Avg.	1.322 Å		112.546°		0.496 a.u.		158.637 kcal/mol
Model	μSE	μUE	μSE	μUE	μSE	μUE	μSE	μUE
VE	0.002	0.002	−0.006	0.177	−0.007	0.012	0.076	0.221
VE0	−0.013	0.014	−0.629	0.858	−0.005	0.015	−8.408	11.708
VE1	−0.473	0.473	0.785	10.666	0.120	0.373	369.505	511.706
VE1S	−0.128	>0.130	−1.497	>6.070	0.030	>0.185	−79.629	>130.563
VE1W	−0.008	0.011	−0.454	0.827	−0.006	0.013	−0.166	11.621
VEJ	0.012	0.013	−0.198	0.564	−0.045	0.052	−1.161	1.615
VEJ/1S(M)	−0.045	0.046	0.384	1.148	−0.207	0.257	−15.165	15.165
VEJ/2P,3D,4F	0.013	0.014	−0.258	0.577	−0.039	0.053	0.045	1.337