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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 C6H5NO (nitrosobenzene)
Species Name Level
C6H5NO nitrosobenzene 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 0.5952 0.0000 1
2 C -1.0497 -0.3171 0.0000 2
3 C -0.7633 -1.6665 0.0000 3
4 C 0.5596 -2.0993 0.0000 4
5 C 1.5994 -1.1860 0.0000 5
6 C 1.3167 0.1713 0.0000 6
7 N -0.1901 2.0153 0.0000 7
8 O -1.3145 2.3782 0.0000 8
9 H -2.0615 0.0392 0.0000 9
10 H -1.5624 -2.3852 0.0000 10
11 H 0.7741 -3.1530 0.0000 11
12 H 2.6189 -1.5254 0.0000 12
13 H 2.1008 0.9060 0.0000 13