Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.051 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S3+ | Sulfur trimer cation | 1.951 |
Highest value | S2F10 | disulphur decafluoride | 2.328 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS2 | Thiosulfeno radical | 1.986 | 1 | 2 |
H2S2 | Disulfane | 2.073 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.018 | 1 | 2 |
S3- | Sulfur trimer anion | 2.027 | 1 | 2 |
2.027 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.951 | 1 | 2 |
1.951 | 1 | 3 | ||
HSSSH | trisulfane | 2.076 | 1 | 2 |
2.076 | 1 | 3 | ||
S2F10 | disulphur decafluoride | 2.328 | 1 | 2 |