Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Def2TZVPP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.48 | 1.48 | 1.49 | 1.49 | 1.50 | 1.50 | 1.51 | 1.51 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.490 | 0.008 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2Se | Hydrogen selenide | 1.480 |
Highest value | HSe+ | selenium monohydride cation | 1.505 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HSe- | selenium monohydride anion | 1.487 | 1 | 2 |
HSe | Selenium monohydride | 1.484 | 1 | 2 |
HSe+ | selenium monohydride cation | 1.505 | 1 | 2 |
H2Se | Hydrogen selenide | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
H2Se+ | Hydrogen selenide cation | 1.499 | 1 | 2 |
1.499 | 1 | 3 | ||
H3Se+ | Hydrogen Selenide, protonated | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
1.493 | 1 | 4 | ||
H2Se2 | hydrogen diselenide | 1.487 | 1 | 3 |
1.487 | 2 | 4 | ||
CH3SeH | Methane selenol | 1.482 | 1 | 3 |