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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 MP3/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.259 0.271
SO2 Sulfur dioxide rSO 1.432 1.579 0.147
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
BF Boron monofluoride rBF 1.267 1.362 0.096
F2 Fluorine diatomic rFF 1.412 1.496 0.085
AlF3 Aluminum trifluoride rAlF 1.630 1.690 0.060
O2 Oxygen diatomic rOO 1.208 1.267 0.059
BF3 Borane, trifluoro- rBF 1.307 1.362 0.055
LiH Lithium Hydride rLiH 1.595 1.648 0.053
C3H6 Cyclopropane rCC 1.501 1.552 0.051
10 molecules.