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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
B2 Boron diatomic rBB 1.590 1.513 -0.077
GaCl3 Gallium trichloride rClGa 2.180 2.103 -0.077
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
BN boron nitride rBN 1.325 1.271 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.406 -0.054
6 molecules.