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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 B1B95/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.371
HNCS Isothiocyanic acid rCN 1.207 1.566 0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.663 0.456
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
Ne2 Neon dimer rNeNe 3.100 2.942 -0.158
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
Mg2 Magnesium diatomic rMgMg 3.891 3.703 -0.188
Al2 Aluminum diatomic rAlAl 2.701 2.484 -0.217
ONNO NO dimer rNN 2.236 1.953 -0.283
15 molecules.