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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 M06-2X/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.215 4.787
C12H8 biphenylene rCC 1.370 2.877 1.507
C12H8 biphenylene rCC 1.372 2.436 1.064
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
NaK Sodium Potassium rNaK 3.589 3.414 -0.175
CaH Calcium monohydride rHCa 2.003 2.167 0.165
C12H8 biphenylene rCC 1.524 1.416 -0.108
Na2 Sodium diatomic rNaNa 3.079 2.988 -0.091
K2 Potassium dimer rKK 3.905 3.817 -0.088
B2 Boron diatomic rBB 1.590 1.513 -0.077
C12H8 biphenylene rCC 1.432 1.507 0.075
BN boron nitride rBN 1.325 1.257 -0.068
CO Carbon monoxide rCO 1.128 1.193 0.065
B2 Boron diatomic rBB 1.590 1.648 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.802 0.052
17 molecules.