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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 CCSD=FULL/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.276 0.288
SO2 Sulfur dioxide rSO 1.432 1.608 0.176
F2 Fluorine diatomic rFF 1.412 1.524 0.112
Na2 Sodium diatomic rNaNa 3.079 3.188 0.109
BF Boron monofluoride rBF 1.267 1.373 0.106
O2 Oxygen diatomic rOO 1.208 1.286 0.079
LiH Lithium Hydride rLiH 1.595 1.662 0.067
NO Nitric oxide rNO 1.154 1.219 0.065
AlF3 Aluminum trifluoride rAlF 1.630 1.695 0.065
BF3 Borane, trifluoro- rBF 1.307 1.366 0.059
H2CO Formaldehyde rCO 1.205 1.259 0.054
C3H6 Cyclopropane rCC 1.501 1.553 0.052
12 molecules.