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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 CCSD(T)/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.017 0.195
HNCS Isothiocyanic acid rCN 1.207 1.582 0.375
HNCS Isothiocyanic acid rCS 1.567 1.213 -0.353
CH3SO2NH2 methanesulfonamide rCN 1.207 1.681 0.475
GaP Gallium monophosphide rPGa 2.450 2.265 -0.185
ClOOCl Dichlorine dioxide rOCl 1.704 1.821 0.117
Ar2 Argon dimer rArAr 3.758 4.386 0.628
Mg2 Magnesium diatomic rMgMg 3.891 4.535 0.645
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
Al2 Aluminum diatomic rAlAl 2.701 2.302 -0.399
10 molecules.