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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 MP3/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
HNCS Isothiocyanic acid rCN 1.207 1.575 0.368
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.676 0.469
CaBr Calcium monobromide rCaBr 2.594 2.712 0.118
N2O4 Dinitrogen tetroxide rNN 1.782 1.676 -0.106
N2O3 Dinitrogen trioxide rNN 1.864 1.735 -0.129
LiK Lithium Potassium rLiK 3.270 3.372 0.102
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon dimer rNeNe 3.100 2.603 -0.497
Ar2 Argon dimer rArAr 3.758 4.211 0.453
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
CrH Chromium hydride rHCr 1.655 1.798 0.143
Be2 Beryllium diatomic rBeBe 2.460 4.016 1.556
CaH Calcium monohydride rCaH 2.003 2.137 0.134
CaS Calcium sulfide rSCa 2.318 2.517 0.200
AlP Aluminum monophosphide rAlP 2.220 2.067 -0.153
K2 Potassium dimer rKK 3.905 4.057 0.152
Mg2 Magnesium diatomic rMgMg 3.891 4.245 0.354
CaC Calcium monocarbide rCCa 2.302 2.408 0.107
22 molecules.