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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 MP4=FULL/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BeO beryllium oxide rBeO 1.331 1.443 0.112
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.225 -0.342
GaP Gallium monophosphide rPGa 2.450 2.226 -0.224
Ar2 Argon dimer rArAr 3.758 4.163 0.405
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.266 0.226
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
CrH Chromium hydride rHCr 1.655 1.794 0.139
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
CaH Calcium monohydride rCaH 2.003 2.142 0.140
CaS Calcium sulfide rSCa 2.318 2.542 0.225
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
K2 Potassium dimer rKK 3.905 4.065 0.160
Mg2 Magnesium diatomic rMgMg 3.891 4.155 0.264
14 molecules.