Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.043 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCl+ | sulfur monochloride cation | 1.897 |
Highest value | SSCl2 | Thiothionyl chloride | 2.158 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SCl | sulfur monochloride | 1.989 | 1 | 2 |
SCl+ | sulfur monochloride cation | 1.897 | 1 | 2 |
SFCl | Sulfur chloride fluoride | 2.015 | 1 | 3 |
SSCl2 | Thiothionyl chloride | 2.158 | 2 | 3 |
2.158 | 2 | 4 |