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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 HSO4- (bisulfate anion)
Species Name Level
HSO4- bisulfate anion HF/6-31G*
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hso4q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.1415 0.0196 0.0000 1
2 O 0.4771 1.4174 0.0000 2
3 O 0.4771 -0.6999 1.2091 3
4 O 0.4771 -0.6999 -1.2091 4
5 O -1.4922 0.0502 0.0000 5
6 H -1.7771 -0.8554 0.0000 6