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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 C3H3+ (cyclopropenyl cation)
Species Name Level
C3H3+ cyclopropenyl cation HF/6-31G*
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cprq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.7789 0.0000 1
2 C 0.6745 -0.3895 0.0000 2
3 C -0.6745 -0.3895 0.0000 3
4 H 0.0000 1.8504 0.0000 4
5 H 1.6025 -0.9252 0.0000 5
6 H -1.6025 -0.9252 0.0000 6