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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 CH3SH+ (Methanethiol cation)
Species Name Level
CH3SH+ Methanethiol cation HF/6-31G*
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ch3shq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.0505 1.1555 0.0000 1
2 S -0.0505 -0.6581 0.0000 2
3 H 1.2628 -0.8743 0.0000 3
4 H -1.0813 1.4751 0.0000 4
5 H 0.4645 1.4978 0.8892 5
6 H 0.4645 1.4978 -0.8892 6