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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 C6H6 (Prismane)
Species Name Level
C6H6 Prismane HF/6-31G*
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prismane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.8700 0.7744 1
2 C -0.7535 -0.4350 0.7744 2
3 C 0.7535 -0.4350 0.7744 3
4 C 0.0000 0.8700 -0.7744 4
5 C 0.7535 -0.4350 -0.7744 5
6 C -0.7535 -0.4350 -0.7744 6
7 H 0.0000 1.6616 1.4999 7
8 H -1.4390 -0.8308 1.4999 8
9 H 1.4390 -0.8308 1.4999 9
10 H 0.0000 1.6616 -1.4999 10
11 H 1.4390 -0.8308 -1.4999 11
12 H -1.4390 -0.8308 -1.4999 12