<
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for H2O- (water anion)
Species Name Level
H2O- water anion HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
h2oq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 O 0.0000 0.0000 0.1301 1
2 H 0.0000 0.8155 -0.5203 2
3 H 0.0000 -0.8155 -0.5203 3