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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 B1B95/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.191 4.763
C12H8 biphenylene rCC 1.370 2.872 1.502
C12H8 biphenylene rCC 1.372 2.432 1.060
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.509 0.417
Mg2 Magnesium diatomic rMgMg 3.891 4.117 0.226
CaH Calcium monohydride rHCa 2.003 2.168 0.165
C12H8 biphenylene rCC 1.524 1.412 -0.112
Ne2+ Neon dimer cation rNeNe 1.765 1.850 0.085
B2 Boron diatomic rBB 1.590 1.516 -0.074
K2 Potassium dimer rKK 3.905 3.975 0.070
CO Carbon monoxide rCO 1.128 1.198 0.069
C12H8 biphenylene rCC 1.432 1.499 0.067
Be2 Beryllium diatomic rBeBe 2.460 2.394 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.117 -0.064
BN boron nitride rBN 1.325 1.262 -0.063
C3H5 Allyl radical rCC 1.428 1.376 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
19 molecules.