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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 53
Choose the bonds for BH2NH2 (Boranamine)
Species Name Level
BH2NH2 Boranamine HF/6-31G*
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bh2nh2.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 B 0.0000 0.0000 -0.7764 1
2 N 0.0000 0.0000 0.6127 2
3 H 0.0000 1.0391 -1.3617 3
4 H 0.0000 -1.0391 -1.3617 4
5 H 0.0000 0.8329 1.1582 5
6 H 0.0000 -0.8329 1.1582 6