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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 HSEh1PBE/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.510 0.418
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
B2 Boron diatomic rBB 1.590 1.518 -0.072
CO Carbon monoxide rCO 1.128 1.196 0.067
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
B2 Boron diatomic rBB 1.590 1.640 0.050
C3H5 Allyl radical rCC 1.428 1.378 -0.050
12 molecules.