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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 MP4=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.000 -0.460
Mg2 Magnesium diatomic rMgMg 3.891 3.663 -0.228
Be2 Beryllium diatomic rBeBe 2.460 2.364 -0.096
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.079
B2 Boron diatomic rBB 1.590 1.516 -0.074
AsN Arsenic mononitride rNAs 1.618 1.675 0.057
GaO Gallium monoxide rOGa 1.743 1.688 -0.055
C3H5 Allyl radical rCC 1.428 1.374 -0.054
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
10 molecules.