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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/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 2.876 1.506
C12H8 biphenylene rCC 1.372 2.437 1.065
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CaH Calcium monohydride rHCa 2.003 2.167 0.165
Mg2 Magnesium diatomic rMgMg 3.891 3.738 -0.153
K2 Potassium dimer rKK 3.905 4.020 0.115
C12H8 biphenylene rCC 1.524 1.416 -0.108
Be2 Beryllium diatomic rBeBe 2.460 2.360 -0.100
Ne2+ Neon dimer cation rNeNe 1.765 1.844 0.079
B2 Boron diatomic rBB 1.590 1.519 -0.071
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.084 0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
B2 Boron diatomic rBB 1.590 1.640 0.050
22 molecules.