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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 C4H6N+ (pyrrole, protonated)
Species Name Level
C4H6N+ pyrrole, protonated HF/6-31G*
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ppyr.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 0.0000 1.1405 1
2 C 0.0000 1.1701 0.2441 2
3 C 0.0000 -1.1701 0.2441 3
4 C 0.0000 0.7371 -1.0015 4
5 C 0.0000 -0.7371 -1.0015 5
6 H 0.8136 0.0000 1.7464 6
7 H -0.8136 0.0000 1.7464 7
8 H 0.0000 2.1456 0.6816 8
9 H 0.0000 -2.1456 0.6816 9
10 H 0.0000 1.3561 -1.8755 10
11 H 0.0000 -1.3561 -1.8755 11