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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 MP4=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.723 -0.867
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
C3H3NO Oxazole rCH 1.075 1.391 0.316
Mg2 Magnesium diatomic rMgMg 3.891 3.663 -0.228
C3H3NO Oxazole rCN 1.395 1.294 -0.101
Be2 Beryllium diatomic rBeBe 2.460 2.364 -0.096
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.079
SiP Silicon monophosphide rSiP 2.078 2.001 -0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
B2 Boron diatomic rBB 1.590 1.516 -0.074
ScO Scandium monoxide rOSc 1.668 1.739 0.071
AsN Arsenic mononitride rNAs 1.618 1.675 0.057
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.374 -0.054
BH Boron monohydride rBH 1.232 1.180 -0.052
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
19 molecules.