return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 QCISD(TQ)/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
KH Potassium hydride rKH 2.243 2.348 0.105
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
Ar2 Argon diatomic rArAr 3.758 4.194 0.436
Ar2+ Argon diatomic cation rArAr 2.320 2.527 0.207
CaS Calcium sulfide rSCa 2.318 2.532 0.214
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
7 molecules.