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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.206 4.778
C12H8 biphenylene rCC 1.370 2.877 1.507
C12H8 biphenylene rCC 1.372 2.437 1.065
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CaH Calcium monohydride rHCa 2.003 2.167 0.164
Mg2 Magnesium diatomic rMgMg 3.891 3.743 -0.147
C12H8 biphenylene rCC 1.524 1.416 -0.108
K2 Potassium dimer rKK 3.905 4.013 0.108
Be2 Beryllium diatomic rBeBe 2.460 2.363 -0.097
Ne2+ Neon dimer cation rNeNe 1.765 1.843 0.078
B2 Boron diatomic rBB 1.590 1.519 -0.071
C12H8 biphenylene rCC 1.432 1.501 0.069
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.731 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
HClO4 perchloric acid rOCl 1.404 1.455 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
20 molecules.