Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/cc-pVTZ
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.47 | 1.47 | 1.48 | 1.48 | 1.49 | 1.49 | 1.50 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.480 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2Se | Hydrogen selenide | 1.471 |
Highest value | HSe+ | selenium monohydride cation | 1.495 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HSe- | selenium monohydride anion | 1.479 | 1 | 2 |
HSe | Selenium monohydride | 1.475 | 1 | 2 |
HSe+ | selenium monohydride cation | 1.495 | 1 | 2 |
H2Se | Hydrogen selenide | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
H2Se+ | Hydrogen selenide cation | 1.488 | 1 | 2 |
1.488 | 1 | 3 | ||
H3Se+ | Hydrogen Selenide, protonated | 1.483 | 1 | 2 |
1.483 | 1 | 3 | ||
1.483 | 1 | 4 | ||
H2Se2 | hydrogen diselenide | 1.477 | 1 | 3 |
1.477 | 2 | 4 | ||
CH3SeH | Methane selenol | 1.472 | 1 | 3 |