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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 C12H8 (biphenylene)
Species Name Level
C12H8 biphenylene 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 0.7068 0.7536 1
2 C 0.0000 0.7068 -0.7536 2
3 C 0.0000 -0.7068 0.7536 3
4 C 0.0000 -0.7068 -0.7536 4
5 C 0.0000 1.4345 1.8989 5
6 C 0.0000 0.6865 3.1025 6
7 C 0.0000 -0.6865 3.1025 7
8 C 0.0000 -1.4345 1.8989 8
9 C 0.0000 1.4345 -1.8989 9
10 C 0.0000 0.6865 -3.1025 10
11 C 0.0000 -0.6865 -3.1025 11
12 C 0.0000 -1.4345 -1.8989 12
13 H 0.0000 2.5091 1.9195 13
14 H 0.0000 1.2103 4.0418 14
15 H 0.0000 -1.2103 4.0418 15
16 H 0.0000 -2.5091 1.9195 16
17 H 0.0000 2.5091 -1.9195 17
18 H 0.0000 1.2103 -4.0418 18
19 H 0.0000 -1.2103 -4.0418 19
20 H 0.0000 -2.5091 -1.9195 20