Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.239 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Se2+ | selenium diatomic cation | 2.108 |
Highest value | H2Se2 | hydrogen diselenide | 2.357 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Se2- | selenium diatomic anion | 2.306 | 1 | 2 |
Se2 | Selenium diatomic | 2.186 | 1 | 2 |
Se2+ | selenium diatomic cation | 2.108 | 1 | 2 |
H2Se2 | hydrogen diselenide | 2.357 | 1 | 2 |