return to home page

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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.230 4.802
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.448 1.076
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
CH3CH2O Ethoxy radical rCC 1.521 1.363 -0.158
C12H8 biphenylene rCC 1.524 1.421 -0.103
CO Carbon monoxide rCO 1.128 1.203 0.075
C12H8 biphenylene rCC 1.432 1.504 0.072
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
SO2F2 Sulfuryl fluoride rFS 1.530 1.600 0.070
AlCl Aluminum monochloride rAlCl 2.130 2.195 0.065
B2 Boron diatomic rBB 1.590 1.655 0.065
HClO4 perchloric acid rOCl 1.404 1.467 0.063
F2SO Thionyl Fluoride rFS 1.585 1.648 0.062
HClO4 perchloric acid rOCl 1.641 1.701 0.060
SiF2 Silicon difluoride rFSi 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
BN boron nitride rBN 1.325 1.268 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.820 0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.053
23 molecules.