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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 C6N4 (Tetracyanoethylene)
Species Name Level
C6N4 Tetracyanoethylene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 0.6684 1
2 C 0.0000 0.0000 -0.6684 2
3 C 0.0000 1.2241 1.4281 3
4 C 0.0000 -1.2241 1.4281 4
5 C 0.0000 1.2241 -1.4281 5
6 C 0.0000 -1.2241 -1.4281 6
7 N 0.0000 2.1786 2.0403 7
8 N 0.0000 -2.1786 2.0403 8
9 N 0.0000 2.1786 -2.0403 9
10 N 0.0000 -2.1786 -2.0403 10