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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 C8H6 (Calicene)
Species Name Level
C8H6 Calicene HF/6-31G*
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calicene.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -0.0393 1
2 C 0.0000 0.0000 1.3025 2
3 C 0.0000 0.6539 2.5540 3
4 C 0.0000 -0.6539 2.5540 4
5 C 0.0000 1.1652 -0.9118 5
6 C 0.0000 -1.1652 -0.9118 6
7 C 0.0000 0.7290 -2.1845 7
8 C 0.0000 -0.7290 -2.1845 8
9 H 0.0000 1.5677 3.1073 9
10 H 0.0000 -1.5677 3.1073 10
11 H 0.0000 2.1851 -0.5764 11
12 H 0.0000 -2.1851 -0.5764 12
13 H 0.0000 1.3419 -3.0663 13
14 H 0.0000 -1.3419 -3.0663 14