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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 SiH3OH (silanol)
Species Name Level
SiH3OH silanol HF/6-31G*
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sih3oh.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Si 0.0304 -0.5300 0.0000 1
2 O 0.0304 1.1174 0.0000 2
3 H 1.4361 -0.9560 0.0000 3
4 H -0.6544 -1.0700 1.1924 4
5 H -0.6544 -1.0700 -1.1924 5
6 H -0.7968 1.5766 0.0000 6