Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.44 | 1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.482 | 0.023 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSe- | selenium monohydride anion | 1.450 |
Highest value | HSe+ | selenium monohydride cation | 1.521 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HSe- | selenium monohydride anion | 1.450 | 1 | 2 |
HSe | Selenium monohydride | 1.467 | 1 | 2 |
HSe+ | selenium monohydride cation | 1.521 | 1 | 2 |
H2Se | Hydrogen selenide | 1.460 | 1 | 2 |
1.460 | 1 | 3 | ||
H2Se+ | Hydrogen selenide cation | 1.509 | 1 | 2 |
1.509 | 1 | 3 | ||
H3Se+ | Hydrogen Selenide, protonated | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
1.497 | 1 | 4 | ||
H2Se2 | hydrogen diselenide | 1.468 | 1 | 3 |
1.468 | 2 | 4 | ||
CH3SeH | Methane selenol | 1.461 | 1 | 3 |