<
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 SOH+ (Sulfur Monoxide, protonated)
Species Name Level
SOH+ Sulfur Monoxide, protonated HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
sohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0333 -0.5708 0.0000 1
2 O 0.0333 0.9599 0.0000 2
3 H -0.7992 1.4540 0.0000 3