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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 | |
MP2=FULL/cc-pCVDZ
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| 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.106 | 0.182 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | S2 | Sulfur diatomic | 1.931 |
| Highest value | Si3H8 | trisilane | 2.354 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| S2 | Sulfur diatomic | 1.931 | 1 | 2 |
| H2S2 | Disulfane | 2.084 | 1 | 2 |
| S3 | Sulfur trimer | 1.957 | 1 | 2 |
| 1.957 | 1 | 3 | ||
| Si3H8 | trisilane | 2.354 | 1 | 2 |
| 2.354 | 1 | 3 |