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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.230 4.802
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.448 1.076
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.432 1.505 0.073
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
B2 Boron diatomic rBB 1.590 1.655 0.065
AlCl Aluminum monochloride rAlCl 2.130 2.193 0.063
HClO4 perchloric acid rOCl 1.404 1.466 0.062
F2SO Thionyl Fluoride rFS 1.585 1.645 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
BN boron nitride rBN 1.325 1.269 -0.056
HClO4 perchloric acid rOCl 1.641 1.697 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.820 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
Be2 Beryllium diatomic rBeBe 2.460 2.512 0.052
20 molecules.