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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 HN3+ (Hydrazoic acid cation)
Species Name Level
HN3+ Hydrazoic acid cation HF/6-31G*
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hn3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0935 -1.1595 0.0000 1
2 N 0.0000 0.1465 0.0000 2
3 N -0.2486 1.2132 0.0000 3
4 H 1.0860 -1.4015 0.0000 4