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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 PBEPBEultrafine/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.243 4.815
C12H8 biphenylene rCC 1.370 2.895 1.525
C12H8 biphenylene rCC 1.372 2.454 1.082
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
Mg2 Magnesium diatomic rMgMg 3.891 3.503 -0.387
Be2 Beryllium diatomic rBeBe 2.460 2.148 -0.312
Ne2+ Neon dimer cation rNeNe 1.765 1.933 0.168
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.432 1.507 0.075
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
B2 Boron diatomic rBB 1.590 1.531 -0.059
F2SO Thionyl Fluoride rFS 1.585 1.641 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
B2 Boron diatomic rBB 1.590 1.642 0.052
15 molecules.