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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
C12H8 biphenylene rCC 1.370 2.881 1.511
C12H8 biphenylene rCC 1.372 2.440 1.068
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
Mg2 Magnesium diatomic rMgMg 3.891 3.562 -0.329
K2 Potassium dimer rKK 3.905 4.012 0.107
C12H8 biphenylene rCC 1.524 1.418 -0.106
CaH Calcium monohydride rHCa 2.003 2.085 0.082
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.074
As4 Arsenic tetramer rAsAs 2.435 2.366 -0.069
C12H8 biphenylene rCC 1.432 1.501 0.069
B2 Boron diatomic rBB 1.590 1.522 -0.068
BN boron nitride rBN 1.325 1.266 -0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
16 molecules.