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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 H2Cl+ (dihydrogen monochloride cation)
Species Name Level
H2Cl+ dihydrogen monochloride cation HF/6-31G*
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h2clq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Cl 0.0000 0.0000 0.0894 1
2 H 0.0000 0.9660 -0.7601 2
3 H 0.0000 -0.9660 -0.7601 3