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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
ROMP2/6-311G*
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| 1.92 | 1.93 | 1.94 | 1.95 | 1.96 | 1.97 | 1.98 | 1.99 | 2.00 | 2.01 | 2.02 | 2.03 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.992 | 0.034 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2 | Sulfur diatomic | 1.928 |
| Highest value | H2S2+ | hydrogen disulfide cation | 2.017 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.928 | 1 | 2 |
| HS2 | Thiosulfeno radical | 1.984 | 1 | 2 |
| H2S2+ | hydrogen disulfide cation | 2.017 | 1 | 2 |
| S3- | Sulfur trimer anion | 2.016 | 1 | 2 |
| 2.016 | 1 | 3 |