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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.224 4.796
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.445 1.073
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
CaH Calcium monohydride rHCa 2.003 2.116 0.113
K2 Potassium dimer rKK 3.905 4.013 0.108
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.755 0.082
GaCl3 Gallium trichloride rClGa 2.180 2.109 -0.071
C12H8 biphenylene rCC 1.432 1.503 0.071
B2 Boron diatomic rBB 1.590 1.526 -0.064
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.269 -0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.816 0.051
16 molecules.