return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 HSEh1PBE/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
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 2.239 -0.211
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Ar2 Argon dimer rArAr 3.758 4.011 0.253
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.080 -0.140
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.313
12 molecules.