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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=FULL/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
KOH Potassium hydroxide rOK 2.212 2.315 0.103
HNCS Isothiocyanic acid rCS 1.567 1.192 -0.375
HNCS Isothiocyanic acid rCN 1.207 1.575 0.368
CH3SO2NH2 methanesulfonamide rCN 1.207 1.680 0.474
KH Potassium hydride rKH 2.243 2.362 0.119
CaBr Calcium monobromide rCaBr 2.594 2.798 0.204
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
Ar2 Argon dimer rArAr 3.758 4.251 0.493
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
CaS Calcium sulfide rSCa 2.318 2.631 0.313
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
Mg2 Magnesium diatomic rMgMg 3.891 5.762 1.872
CaC Calcium monocarbide rCCa 2.302 2.489 0.188
16 molecules.