<
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: 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 Si2H2 (disilyne)
Species Name Level
Si2H2 disilyne HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
si2h2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 1.0421 0.0000 1
2 Si 0.0000 -1.0421 0.0000 2
3 H 1.1764 1.9356 0.0000 3
4 H -1.1764 -1.9356 0.0000 4