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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 CCSD/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.231 4.803
Be2 Beryllium diatomic rBeBe 2.460 4.856 2.396
Mg2 Magnesium diatomic rMgMg 3.891 5.842 1.952
H2SO4 Sulfuric acid rOH 0.970 2.811 1.841
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.446 1.074
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.051 -0.409
K2 Potassium dimer rKK 3.905 4.192 0.287
CaH Calcium monohydride rHCa 2.003 2.174 0.171
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
C12H8 biphenylene rCC 1.524 1.423 -0.101
C12H8 biphenylene rCC 1.432 1.512 0.080
B2 Boron diatomic rBB 1.590 1.524 -0.066
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
GaCl3 Gallium trichloride rClGa 2.180 2.120 -0.060
SCl sulfur monochloride rSCl 1.975 2.029 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
19 molecules.