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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 HSO3 (HOSO2)
Species Name Level
HSO3 HOSO2 HF/6-31G*
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hso3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0799 0.0922 -0.3896 1
2 O -1.2487 -0.6560 0.0928 2
3 O 0.0927 1.3590 0.2949 3
4 O 1.1902 -0.8522 0.2766 4
5 H -1.5524 -0.2807 0.9193 5