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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.032 -0.357
H2ONH3 Water Ammonia Dimer rNH 2.983 1.879 -1.104
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.221 -0.346
CH3SO2NH2 methanesulfonamide rCN 1.207 1.716 0.510
CaBr Calcium monobromide rCaBr 2.594 2.716 0.122
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
ClOOCl Dichlorine dioxide rOCl 1.704 1.940 0.236
ClOOCl Dichlorine dioxide rOO 1.426 1.264 -0.162
Ar2 Argon dimer rArAr 3.758 4.081 0.323
CaS Calcium sulfide rSCa 2.318 2.494 0.176
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.725 0.122
CaC Calcium monocarbide rCCa 2.302 2.455 0.153
16 molecules.