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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.214 4.786
C12H8 biphenylene rCC 1.370 2.879 1.509
C12H8 biphenylene rCC 1.372 2.440 1.068
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.512 0.420
Mg2 Magnesium diatomic rMgMg 3.891 3.582 -0.308
C12H8 biphenylene rCC 1.524 1.417 -0.107
K2 Potassium dimer rKK 3.905 4.012 0.107
Ne2+ Neon dimer cation rNeNe 1.765 1.839 0.074
B2 Boron diatomic rBB 1.590 1.520 -0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
BN boron nitride rBN 1.325 1.263 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
15 molecules.