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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 H2NCHCHNH2 (diaminoethylene)
Species Name Level
H2NCHCHNH2 diaminoethylene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.3100 0.5825 0.0168 1
2 C -0.3100 -0.5825 0.0168 2
3 N -0.3100 1.8465 -0.0948 3
4 N 0.3100 -1.8465 -0.0948 4
5 H 1.3871 0.6270 0.0174 5
6 H -1.3871 -0.6270 0.0174 6
7 H -1.3083 1.7844 -0.0824 7
8 H 1.3083 -1.7844 -0.0824 8
9 H -0.0180 2.4743 0.6279 9
10 H 0.0180 -2.4743 0.6279 10