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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for C10H22 (Decane)
Species Name Level
C10H22 Decane HF/6-31G*
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decane.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0002 0.7650 0.0000 1
2 C -0.0002 -0.7650 0.0000 2
3 C -1.4046 1.3707 0.0000 3
4 C 1.4046 -1.3707 0.0000 4
5 C -1.4046 2.9005 0.0000 5
6 C 1.4046 -2.9005 0.0000 6
7 C -2.8090 3.5071 0.0000 7
8 C 2.8090 -3.5071 0.0000 8
9 C -2.8006 5.0354 0.0000 9
10 C 2.8006 -5.0354 0.0000 10
11 H 0.5464 1.1242 0.8706 11
12 H 0.5464 1.1242 -0.8706 12
13 H -0.5464 -1.1242 0.8706 13
14 H -0.5464 -1.1242 -0.8706 14
15 H -1.9509 1.0115 -0.8706 15
16 H -1.9509 1.0115 0.8706 16
17 H 1.9509 -1.0115 -0.8706 17
18 H 1.9509 -1.0115 0.8706 18
19 H -0.8588 3.2607 0.8707 19
20 H -0.8588 3.2607 -0.8707 20
21 H 0.8588 -3.2607 0.8707 21
22 H 0.8588 -3.2607 -0.8707 22
23 H -3.3555 3.1497 -0.8703 23
24 H -3.3555 3.1497 0.8703 24
25 H 3.3555 -3.1497 -0.8703 25
26 H 3.3555 -3.1497 0.8703 26
27 H -3.8100 5.4353 0.0000 27
28 H -2.2908 5.4246 0.8769 28
29 H -2.2908 5.4246 -0.8769 29
30 H 3.8100 -5.4353 0.0000 30
31 H 2.2908 -5.4246 0.8769 31
32 H 2.2908 -5.4246 -0.8769 32