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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 SVWN/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.192 0.204
SO2 Sulfur dioxide rSO 1.432 1.632 0.200
Na2 Sodium diatomic rNaNa 3.079 3.192 0.113
AlF3 Aluminum trifluoride rAlF 1.630 1.708 0.078
O2 Oxygen diatomic rOO 1.208 1.281 0.074
BF Boron monofluoride rBF 1.267 1.341 0.074
HCl Hydrogen chloride rHCl 1.275 1.348 0.074
NO Nitric oxide rNO 1.154 1.217 0.063
CO Carbon monoxide rCO 1.128 1.181 0.053
N2 Nitrogen diatomic rNN 1.098 1.149 0.051
10 molecules.