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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 PBE1PBE/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 1.511 0.419
Mg2 Magnesium diatomic rMgMg 3.891 3.585 -0.305
B2 Boron diatomic rBB 1.590 1.518 -0.072
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.263 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.641 0.051
8 molecules.