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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.271 0.283
Na2 Sodium diatomic rNaNa 3.079 3.311 0.232
SO2 Sulfur dioxide rSO 1.432 1.663 0.231
F2 Fluorine diatomic rFF 1.412 1.537 0.125
O2 Oxygen diatomic rOO 1.208 1.324 0.117
BF Boron monofluoride rBF 1.267 1.380 0.113
CO Carbon monoxide rCO 1.128 1.208 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.702 0.072
N2 Nitrogen diatomic rNN 1.098 1.165 0.067
BF3 Borane, trifluoro- rBF 1.307 1.373 0.066
CO2 Carbon dioxide rCO 1.162 1.228 0.066
H2CO Formaldehyde rCO 1.205 1.268 0.063
LiH Lithium Hydride rLiH 1.595 1.657 0.062
C3H6 Cyclopropane rCC 1.501 1.555 0.054
14 molecules.