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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 QCISD/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.214 -0.352
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
CaBr Calcium monobromide rCaBr 2.594 2.731 0.137
LiK Lithium Potassium rLiK 3.270 3.376 0.106
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
CaOH Calcium monohydroxide rOCa 1.976 2.114 0.138
Ar2 Argon dimer rArAr 3.758 4.084 0.326
CaF Calcium monofluoride rFCa 1.967 2.097 0.130
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
Be2 Beryllium diatomic rBeBe 2.460 5.171 2.711
CaH Calcium monohydride rCaH 2.003 2.123 0.121
CaCl calcium monochloride rClCa 2.437 2.574 0.137
CaS Calcium sulfide rSCa 2.318 2.524 0.206
AlP Aluminum monophosphide rAlP 2.220 2.113 -0.107
K2 Potassium dimer rKK 3.905 4.093 0.188
Mg2 Magnesium diatomic rMgMg 3.891 5.249 1.358
Al2 Aluminum diatomic rAlAl 2.701 2.297 -0.404
CaC Calcium monocarbide rCCa 2.302 2.435 0.134
22 molecules.