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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.495 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSe- | selenium monohydride anion | 1.461 |
Highest value | HSe+ | selenium monohydride cation | 1.534 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HSe- | selenium monohydride anion | 1.461 | 1 | 2 |
HSe | Selenium monohydride | 1.479 | 1 | 2 |
HSe+ | selenium monohydride cation | 1.534 | 1 | 2 |
H2Se | Hydrogen selenide | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
H2Se+ | Hydrogen selenide cation | 1.522 | 1 | 2 |
1.522 | 1 | 3 | ||
H3Se+ | Hydrogen Selenide, protonated | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
1.511 | 1 | 4 | ||
H2Se2 | hydrogen diselenide | 1.482 | 1 | 3 |
1.482 | 2 | 4 | ||
CH3SeH | Methane selenol | 1.474 | 1 | 3 |