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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 Si2H6 (disilane)
Species Name Level
Si2H6 disilane HF/6-31G*
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si2h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 0.0000 1.1762 1
2 Si 0.0000 0.0000 -1.1762 2
3 H 0.0000 1.3854 1.6920 3
4 H -1.1998 -0.6927 1.6920 4
5 H 1.1998 -0.6927 1.6920 5
6 H 0.0000 -1.3854 -1.6920 6
7 H -1.1998 0.6927 -1.6920 7
8 H 1.1998 0.6927 -1.6920 8