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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 CH2CHSCHCH2 (Divinyl sulfide)
Species Name Level
CH2CHSCHCH2 Divinyl sulfide HF/6-31G*
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divis.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0112 -0.9841 -0.0008 1
2 C 1.1105 0.3393 0.4076 2
3 C -1.5619 -0.1789 -0.0359 3
4 C 2.2303 0.5709 -0.2474 4
5 C -1.8133 1.1129 -0.1154 5
6 H 0.8432 0.9091 1.2803 6
7 H -2.3672 -0.8902 0.0158 7
8 H 2.9165 1.3272 0.0901 8
9 H 2.5051 0.0147 -1.1251 9
10 H -1.0403 1.8552 -0.1890 10
11 H -2.8291 1.4648 -0.1132 11