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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 PBEPBEultrafine/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.347
CH3SO2NH2 methanesulfonamide rCN 1.207 1.718 0.511
CaBr Calcium monobromide rCaBr 2.594 2.696 0.102
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
ClOOCl Dichlorine dioxide rOCl 1.704 1.947 0.242
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
Ar2 Argon dimer rArAr 3.758 3.878 0.120
CaS Calcium sulfide rSCa 2.318 2.490 0.172
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
CaC Calcium monocarbide rCCa 2.302 2.435 0.134
13 molecules.