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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 55
Choose the bonds for CH3Cl+ (Methyl chloride cation)
Species Name Level
CH3Cl+ Methyl chloride cation HF/6-31G*
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ch3clq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0022 1.1912 0.0000 1
2 Cl 0.0022 -0.6773 0.0000 2
3 H -1.0543 1.4254 0.0000 3
4 H 0.5017 1.4704 0.9117 4
5 H 0.5017 1.4704 -0.9117 5