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 TPSSh/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.351
CH3SO2NH2 methanesulfonamide rCN 1.207 1.722 0.515
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
ClOOCl Dichlorine dioxide rOCl 1.704 1.878 0.173
ClOOCl Dichlorine dioxide rOO 1.426 1.281 -0.145
Ar2 Argon dimer rArAr 3.758 3.992 0.234
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.312 0.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.108 -0.132
AlP Aluminum monophosphide rAlP 2.220 2.098 -0.122
Mg2 Magnesium diatomic rMgMg 3.891 3.550 -0.341
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
14 molecules.