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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 CCSD=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
Mg2 Magnesium diatomic rMgMg 3.891 4.142 0.252
Be2 Beryllium diatomic rBeBe 2.460 2.620 0.160
NaH sodium hydride rNaH 1.887 1.762 -0.124
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
B2 Boron diatomic rBB 1.590 1.511 -0.079
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
GaO Gallium monoxide rOGa 1.743 1.690 -0.053
C3H5 Allyl radical rCC 1.428 1.378 -0.050
10 molecules.