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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 B1B95/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.372
HNCS Isothiocyanic acid rCN 1.207 1.561 0.355
He2+ helium dimer cation rHeHe 1.081 1.140 0.059
C3H5 Allyl radical rCC 1.428 1.375 -0.053
4 molecules.