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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.229 4.801
C12H8 biphenylene rCC 1.370 2.889 1.519
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 3.572 -0.318
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.206 0.077
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
C12H8 biphenylene rCC 1.432 1.504 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.599 0.069
B2 Boron diatomic rBB 1.590 1.654 0.064
SiF2 Silicon difluoride rFSi 1.590 1.651 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.825 0.060
B2 Boron diatomic rBB 1.590 1.532 -0.058
HClO4 perchloric acid rOCl 1.404 1.462 0.058
AlCl Aluminum monochloride rAlCl 2.130 2.187 0.057
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
BN boron nitride rBN 1.325 1.271 -0.054
GaCl3 Gallium trichloride rClGa 2.180 2.127 -0.053
HClO4 perchloric acid rOCl 1.641 1.693 0.052
24 molecules.