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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 53
Choose the bonds for CH(CN)3 (tricyanomethane)
Species Name Level
CH(CN)3 tricyanomethane HF/6-31G*
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mecn3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.5083 1
2 H 0.0000 0.0000 1.5937 2
3 C 0.0000 1.4058 0.0551 3
4 C 1.2175 -0.7029 0.0551 4
5 C -1.2175 -0.7029 0.0551 5
6 N 0.0000 2.4906 -0.2683 6
7 N 2.1569 -1.2453 -0.2683 7
8 N -2.1569 -1.2453 -0.2683 8