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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 H2CS (Thioformaldehyde)
Species Name Level
H2CS Thioformaldehyde HF/6-31G*
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h2cs.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 0.0000 0.5804 1
2 C 0.0000 0.0000 -1.0169 2
3 H 0.0000 0.9120 -1.5920 3
4 H 0.0000 -0.9120 -1.5920 4