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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 mPW1PW91/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
HNCS Isothiocyanic acid rCN 1.207 1.578 0.372
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.491
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
ClOOCl Dichlorine dioxide rOO 1.426 1.309 -0.117
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.298
Al2 Aluminum diatomic rAlAl 2.701 2.495 -0.206
14 molecules.