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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 C4H4Se (selenophene)
Species Name Level
C4H4Se selenophene HF/6-31G*
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c4h4se.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 Se 0.0000 0.0000 0.9047 1
2 C 0.0000 1.2818 -0.4403 2
3 C 0.0000 -1.2818 -0.4403 3
4 C 0.0000 0.7210 -1.6590 4
5 C 0.0000 -0.7210 -1.6590 5
6 H 0.0000 2.3290 -0.2175 6
7 H 0.0000 -2.3290 -0.2175 7
8 H 0.0000 1.2969 -2.5662 8
9 H 0.0000 -1.2969 -2.5662 9