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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/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.354
CH3SO2NH2 methanesulfonamide rCN 1.207 1.704 0.497
GaP Gallium monophosphide rPGa 2.450 2.248 -0.202
Ne2+ Neon dimer cation rNeNe 1.765 1.933 0.168
ClOOCl Dichlorine dioxide rOCl 1.704 1.904 0.199
ClOOCl Dichlorine dioxide rOO 1.426 1.268 -0.158
Ar2 Argon dimer rArAr 3.758 3.947 0.189
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.296 0.256
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
AlP Aluminum monophosphide rAlP 2.220 2.091 -0.129
Mg2 Magnesium diatomic rMgMg 3.891 3.503 -0.387
14 molecules.