Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/SDD
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | 3.10 | 3.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.405 | 0.329 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 2.045 |
Highest value | S4 | Sulfur tetramer | 3.133 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 2.045 | 1 | 2 |
H2S2 | Disulfane | 2.250 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.174 | 1 | 2 |
S3 | Sulfur trimer | 2.297 | 1 | 2 |
2.297 | 1 | 3 | ||
SSO | Disulfur monoxide | 2.073 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 2.244 | 2 | 3 |
Si3H8 | trisilane | 2.358 | 1 | 2 |
2.358 | 1 | 3 | ||
S4 | Sulfur tetramer | 3.133 | 1 | 2 |
2.316 | 1 | 3 | ||
2.316 | 2 | 4 | ||
3.133 | 3 | 4 | ||
S2F10 | disulphur decafluoride | 2.673 | 1 | 2 |