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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/3-21G
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| 2.44 | 2.46 | 2.48 | 2.50 | 2.52 | 2.54 | 2.56 | 2.58 | 2.60 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.494 | 0.058 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | Na2S | Sodium sulfide | 2.453 |
| Highest value | NaS | Sodium sulfide | 2.576 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NaS | Sodium sulfide | 2.576 | 1 | 2 |
| 2.453 | 1 | 2 | ||
| 2.453 | 1 | 3 |