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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.201 4.773
C12H8 biphenylene rCC 1.370 2.875 1.505
C12H8 biphenylene rCC 1.372 2.435 1.063
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
Ne2 Neon dimer rNeNe 3.100 2.845 -0.255
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
C12H8 biphenylene rCC 1.524 1.415 -0.109
B2 Boron diatomic rBB 1.590 1.518 -0.072
CO Carbon monoxide rCO 1.128 1.197 0.069
C12H8 biphenylene rCC 1.432 1.500 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
BN boron nitride rBN 1.325 1.263 -0.062
Ne2+ Neon dimer cation rNeNe 1.765 1.819 0.054
Li2 Lithium diatomic rLiLi 2.673 2.727 0.054
C3H5 Allyl radical rCC 1.428 1.378 -0.050
B2 Boron diatomic rBB 1.590 1.640 0.050
18 molecules.