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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 G3MP2

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.003 -0.391
NH3NH3 Ammonia Dimer rCC 1.389 1.003 -0.386
Al2 Aluminum diatomic rAlAl 2.701 2.539 -0.162
AlO Aluminum monoxide rAlO 1.618 1.697 0.079
H2O2 Hydrogen peroxide rOO 1.475 1.397 -0.078
BO2 Boron dioxide rBO 1.265 1.194 -0.071
F2 Fluorine diatomic rFF 1.412 1.345 -0.067
PS phosphorus sulfide rPS 1.900 1.960 0.060
NS Mononitrogen monosulfide rNS 1.497 1.557 0.060
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.366 -0.055
NF2 Difluoroamino radical rNF 1.370 1.317 -0.053
LiCl lithium chloride rLiCl 2.021 2.071 0.051
12 molecules.