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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.587 0.380
HNCS Isothiocyanic acid rCS 1.567 1.217 -0.349
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.506
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
Ar2 Argon dimer rArAr 3.758 4.155 0.397
FSN Thiazyl fluoride rFS 1.643 1.757 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
7 molecules.