return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 mPW1PW91/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Li2 Lithium diatomic rLiLi 2.673 2.745 0.072
HClO4 perchloric acid rOCl 1.404 1.455 0.051
2 molecules.