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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-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.153 1.807
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.533 1.027
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.370
HNCS Isothiocyanic acid rCN 1.207 1.568 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.460
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
Ne2 Neon dimer rNeNe 3.100 2.948 -0.152
Ar2 Argon dimer rArAr 3.758 4.362 0.604
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Mg2 Magnesium diatomic rMgMg 3.891 3.599 -0.291
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
15 molecules.