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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 C8H16 (cyclooctane)
Species Name Level
C8H16 cyclooctane HF/6-31G*
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cyclooct.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C -0.9236 1.4593 0.0000 1
2 C -0.1343 1.3835 1.3107 2
3 C -0.1343 1.3835 -1.3107 3
4 C 0.6280 0.0819 1.6135 4
5 C 0.6280 0.0819 -1.6135 5
6 C -0.1343 -1.2275 1.3244 6
7 C -0.1343 -1.2275 -1.3244 7
8 C 0.2088 -1.9271 0.0000 8
9 H -1.4593 2.4061 0.0000 9
10 H 0.5673 2.2144 1.3556 10
11 H 0.5673 2.2144 -1.3556 11
12 H -0.8446 1.5499 2.1182 12
13 H -0.8446 1.5499 -2.1182 13
14 H -1.6950 0.6953 0.0000 14
15 H 0.8875 0.1088 2.6685 15
16 H 0.8875 0.1088 -2.6685 16
17 H 1.5765 0.0697 1.0874 17
18 H 1.5765 0.0697 -1.0874 18
19 H -1.2069 -1.0594 1.3887 19
20 H -1.2069 -1.0594 -1.3887 20
21 H 0.0953 -1.9379 2.1142 21
22 H 0.0953 -1.9379 -2.1142 22
23 H 1.2753 -2.1482 0.0000 23
24 H -0.2936 -2.8921 0.0000 24