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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 PBEPBEultrafine/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.400 -0.679
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
Cl2 Chlorine diatomic rClCl 1.988 2.125 0.137
NO Nitric oxide rNO 1.154 1.256 0.102
N2 Nitrogen diatomic rNN 1.098 1.195 0.098
O2 Oxygen diatomic rOO 1.208 1.301 0.093
OH Hydroxyl radical rOH 0.970 1.061 0.091
HF Hydrogen fluoride rHF 0.917 1.006 0.089
H2O Water rOH 0.958 1.037 0.080
CO2 Carbon dioxide rCO 1.162 1.239 0.077
HCl Hydrogen chloride rHCl 1.275 1.349 0.075
CO Carbon monoxide rCO 1.128 1.202 0.074
NH3 Ammonia rNH 1.012 1.074 0.062
H2CO Formaldehyde rCO 1.205 1.259 0.054
LiH Lithium Hydride rLiH 1.595 1.542 -0.053
15 molecules.