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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 B2PLYP=FULLultrafine/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.578 0.372
HNCS Isothiocyanic acid rCS 1.567 1.202 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.699 0.492
KH Potassium hydride rKH 2.243 2.343 0.101
CaBr Calcium monobromide rCaBr 2.594 2.796 0.202
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
Ar2 Argon dimer rArAr 3.758 4.551 0.793
CaS Calcium sulfide rSCa 2.318 2.580 0.263
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.704 0.101
CaC Calcium monocarbide rCCa 2.302 2.504 0.202
10 molecules.