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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 LSDA/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.186 4.758
C12H8 biphenylene rCC 1.370 2.870 1.500
C12H8 biphenylene rCC 1.372 2.433 1.061
Mg2 Magnesium diatomic rMgMg 3.891 3.411 -0.480
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.497 0.405
CaH Calcium monohydride rHCa 2.003 2.168 0.166
Be2 Beryllium diatomic rBeBe 2.460 2.300 -0.160
NaK Sodium Potassium rNaK 3.589 3.431 -0.158
C12H8 biphenylene rCC 1.524 1.414 -0.110
Ne2+ Neon dimer cation rNeNe 1.765 1.856 0.091
GaCl3 Gallium trichloride rClGa 2.180 2.101 -0.079
CO Carbon monoxide rCO 1.128 1.203 0.074
B2 Boron diatomic rBB 1.590 1.521 -0.069
HClO4 perchloric acid rOCl 1.641 1.708 0.067
K2 Potassium dimer rKK 3.905 3.839 -0.066
Na2 Sodium diatomic rNaNa 3.079 3.015 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
HClO4 perchloric acid rOCl 1.404 1.466 0.062
GaO Gallium monoxide rOGa 1.743 1.684 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
F2SO Thionyl Fluoride rFS 1.585 1.641 0.055
C3H5 Allyl radical rCC 1.428 1.373 -0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
27 molecules.