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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 PBE1PBE/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.228 4.800
C12H8 biphenylene rCC 1.370 2.889 1.519
C12H8 biphenylene rCC 1.372 2.447 1.075
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 3.577 -0.314
C12H8 biphenylene rCC 1.524 1.421 -0.103
C12H8 biphenylene rCC 1.432 1.504 0.072
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
B2 Boron diatomic rBB 1.590 1.654 0.064
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 1.460 0.056
AlCl Aluminum monochloride rAlCl 2.130 2.185 0.055
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 2.126 -0.054
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
F2SO Thionyl Fluoride rFS 1.585 1.639 0.054
19 molecules.