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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 ROHF/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NCl nitrogen monochloride rNCl 1.611 1.773 0.162
CaCl calcium monochloride rClCa 2.437 2.582 0.145
B2 Boron diatomic rBB 1.590 1.447 -0.143
Si2 Silicon diatomic rSiSi 2.246 2.105 -0.141
HOCO+ Hydrocarboxyl cation rCO 1.209 1.297 0.088
He2+ helium dimer cation rHeHe 1.081 1.159 0.078
PO2 Phosphorus dioxide rPO 1.467 1.540 0.073
ArH+ Argon hydride cation rHAr 1.292 1.348 0.056
C2 Carbon diatomic rCC 1.243 1.295 0.053
9 molecules.