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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 55
Choose the bonds for Si3H8 (trisilane)
Species Name Level
Si3H8 trisilane HF/6-31G*
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si3h8.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0000 0.0000 0.8874 1
2 Si 0.0000 1.9624 -0.4180 2
3 Si 0.0000 -1.9624 -0.4180 3
4 H 1.1954 0.0000 1.7620 4
5 H -1.1954 0.0000 1.7620 5
6 H 0.0000 3.1623 0.4444 6
7 H 0.0000 -3.1623 0.4444 7
8 H 1.1982 2.0023 -1.2831 8
9 H -1.1982 2.0023 -1.2831 9
10 H -1.1982 -2.0023 -1.2831 10
11 H 1.1982 -2.0023 -1.2831 11