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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 CCSD/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.277 0.289
ICl Iodine monochloride rClI 2.321 2.554 0.233
IBr Iodine monobromide rBrI 2.469 2.702 0.233
SO2 Sulfur dioxide rSO 1.432 1.608 0.176
IF Iodine monofluoride rFI 1.910 2.031 0.122
F2 Fluorine diatomic rFF 1.412 1.524 0.112
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
BF Boron monofluoride rBF 1.267 1.373 0.107
O2 Oxygen diatomic rOO 1.208 1.287 0.079
LiH Lithium Hydride rLiH 1.595 1.661 0.066
NO Nitric oxide rNO 1.154 1.219 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.694 0.064
BF3 Borane, trifluoro- rBF 1.307 1.367 0.060
H2CO Formaldehyde rCO 1.205 1.259 0.054
C3H6 Cyclopropane rCC 1.501 1.554 0.053
15 molecules.