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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 C6H5- (phenyl anion)
Species Name Level
C6H5- phenyl anion HF/6-31G*
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phenylq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 1.5505 1
2 C 0.0000 1.1669 0.7456 2
3 C 0.0000 -1.1669 0.7456 3
4 C 0.0000 1.1881 -0.6449 4
5 C 0.0000 -1.1881 -0.6449 5
6 C 0.0000 0.0000 -1.3640 6
7 H 0.0000 2.1388 1.2351 7
8 H 0.0000 -2.1388 1.2351 8
9 H 0.0000 2.1324 -1.1765 9
10 H 0.0000 -2.1324 -1.1765 10
11 H 0.0000 0.0000 -2.4443 11