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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 CHNH2 (aminomethylene)
Species Name Level
CHNH2 aminomethylene HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0621 0.7843 0.0000 1
2 N 0.0621 -0.5242 0.0000 2
3 H -0.9902 1.0925 0.0000 3
4 H -0.7475 -1.1141 0.0000 4
5 H 0.9310 -1.0153 0.0000 5