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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.

Calculated at MP4/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FO2 Dioxygen monofluoride rFO 1.649 2.683 1.034
Na2+ sodium dimer cation rNaNa 3.540 3.709 0.169
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
B2 Boron diatomic rBB 1.590 1.485 -0.105
N2O3 Dinitrogen trioxide rNN 1.864 1.968 0.104
Na2 Sodium diatomic rNaNa 3.079 3.175 0.096
ClF+ clorine monofluoride cation rFCl 1.448 1.542 0.094
FNO3 Fluorine nitrate rNO 1.507 1.584 0.077
NaLi lithium sodium rLiNa 2.889 2.958 0.069
BeO beryllium oxide rBeO 1.331 1.400 0.069
Mg2 Magnesium diatomic rMgMg 3.891 3.957 0.067
PS phosphorus sulfide rPS 1.900 1.838 -0.062
ClNO Nitrosyl chloride rNCl 1.975 2.037 0.062
NaF sodium fluoride rNaF 1.926 1.985 0.059
NS+ nitrogen sulfide cation rNS 1.440 1.490 0.050
15 molecules.