IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Species	Name	Bond type	Bond Length (Å)
Species	Name	Bond type	Experimental	Calculated	Difference
Ne₂	Neon dimer	rNeNe	3.100	2.592	-0.508
Be₂	Beryllium diatomic	rBeBe	2.460	2.019	-0.441
Al₂	Aluminum diatomic	rAlAl	2.701	2.957	0.256
Si₂	Silicon diatomic	rSiSi	2.246	2.089	-0.157
ClF⁺	clorine monofluoride cation	rFCl	1.448	1.581	0.133
Na₂⁺	sodium dimer cation	rNaNa	3.540	3.648	0.108
ONNO	NO dimer	rNN	2.236	2.340	0.104
C₂	Carbon diatomic	rCC	1.243	1.346	0.104
NH	Imidogen	rHN	1.034	1.119	0.085
NH	Imidogen	rNH	1.036	1.119	0.083
HOCH₂COOH	Hydroxyacetic acid	rCC	1.495	1.577	0.082
He₂⁺	helium dimer cation	rHeHe	1.081	1.159	0.079
HOCH₂COOH	Hydroxyacetic acid	rHO	0.956	1.033	0.077
KCl	Potassium Chloride	rKCl	2.667	2.743	0.076
HOCH₂COOH	Hydroxyacetic acid	rCO	1.349	1.422	0.073
HOCH₂COOH	Hydroxyacetic acid	rCO	1.406	1.474	0.068
B₂	Boron diatomic	rBB	1.590	1.529	-0.061
BrO	Bromine monoxide	rOBr	1.718	1.779	0.061
CO	Carbon monoxide	rCO	1.206	1.147	-0.059
CO	Carbon monoxide	rCO	1.206	1.147	-0.059
LiH	Lithium Hydride	rLiH	1.595	1.652	0.057
SO	Sulfur monoxide	rSO	1.481	1.538	0.057
NaLi	lithium sodium	rLiNa	2.889	2.945	0.056
Se₂	Selenium diatomic	rSeSe	2.166	2.220	0.054
HOCH₂COOH	Hydroxyacetic acid	rCO	1.210	1.263	0.053
S₂	Sulfur diatomic	rSS	1.889	1.941	0.052
SeO	Selenium monoxide	rSeO	1.639	1.691	0.052
HN₃	hydrogen azide	rNH	0.975	1.026	0.051
Cl₂	Chlorine diatomic	rClCl	1.988	2.038	0.050

29 molecules.