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 LSDA/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
CH3SO2NH2 methanesulfonamide rCN 1.207 1.669 0.463
He2+ helium dimer cation rHeHe 1.081 1.216 0.135
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
GaP Gallium monophosphide rPGa 2.110 2.379 0.269
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
SiP Silicon monophosphide rSiP 2.078 1.976 -0.101
Ne2 Neon dimer rNeNe 3.100 2.438 -0.662
ClOOCl Dichlorine dioxide rOCl 1.704 1.920 0.215
ClOOCl Dichlorine dioxide rOO 1.426 1.232 -0.194
Ar2 Argon dimer rArAr 3.758 3.423 -0.335
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
Al2 Aluminum diatomic rAlAl 2.701 2.458 -0.243
ONNO NO dimer rNN 2.236 1.906 -0.330
18 molecules.