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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 CCSD=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.235 4.807
Be2 Beryllium diatomic rBeBe 2.460 4.915 2.455
C12H8 biphenylene rCC 1.370 2.893 1.523
Mg2 Magnesium diatomic rMgMg 3.891 5.160 1.269
C12H8 biphenylene rCC 1.372 2.448 1.076
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
K2 Potassium dimer rKK 3.905 4.097 0.192
CaH Calcium monohydride rHCa 2.003 2.152 0.149
C12H8 biphenylene rCC 1.524 1.424 -0.100
C12H8 biphenylene rCC 1.432 1.511 0.079
Na2 Sodium diatomic rNaNa 3.079 3.149 0.070
B2 Boron diatomic rBB 1.590 1.524 -0.066
LiH Lithium Hydride rLiH 1.595 1.653 0.058
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
Li2 Lithium diatomic rLiLi 2.673 2.725 0.052
NaH sodium hydride rNaH 1.887 1.937 0.051
18 molecules.