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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 mPW1PW91/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.205 4.777
C12H8 biphenylene rCC 1.370 2.875 1.505
C12H8 biphenylene rCC 1.372 2.436 1.064
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
CaH Calcium monohydride rHCa 2.003 2.163 0.160
K2 Potassium dimer rKK 3.905 4.027 0.122
Mg2 Magnesium diatomic rMgMg 3.891 3.775 -0.116
C12H8 biphenylene rCC 1.524 1.415 -0.109
Be2 Beryllium diatomic rBeBe 2.460 2.361 -0.099
Ne2+ Neon dimer cation rNeNe 1.765 1.846 0.081
B2 Boron diatomic rBB 1.590 1.518 -0.072
C12H8 biphenylene rCC 1.432 1.501 0.069
CO Carbon monoxide rCO 1.128 1.196 0.068
Li2 Lithium diatomic rLiLi 2.673 2.736 0.063
BN boron nitride rBN 1.325 1.262 -0.063
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.086 0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
Na2 Sodium diatomic rNaNa 3.079 3.132 0.053
HClO4 perchloric acid rOCl 1.404 1.456 0.052
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
B2 Boron diatomic rBB 1.590 1.640 0.050
23 molecules.