return to home page

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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.201 4.773
C12H8 biphenylene rCC 1.370 2.875 1.505
C12H8 biphenylene rCC 1.372 2.435 1.063
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
Mg2 Magnesium diatomic rMgMg 3.891 3.584 -0.306
C12H8 biphenylene rCC 1.524 1.414 -0.110
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.500 0.068
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.263 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.726 0.053
Ne2+ Neon dimer cation rNeNe 1.765 1.818 0.053
B2 Boron diatomic rBB 1.590 1.640 0.050
14 molecules.