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
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.790 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SeOCl2 | selenium oxychloride | 1.698 |
Highest value | H2SeO4 | Selenic acid | 1.985 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SeO- | selenium monoxide anion | 1.860 | 1 | 2 |
SeO | Selenium monoxide | 1.742 | 1 | 2 |
SeO2 | Selenium dioxide | 1.754 | 1 | 2 |
1.754 | 1 | 3 | ||
SeO2+ | Selenium dioxide cation | 1.767 | 1 | 2 |
1.767 | 1 | 3 | ||
SeO3 | selenium trioxide | 1.760 | 1 | 2 |
1.760 | 1 | 3 | ||
1.760 | 1 | 4 | ||
SeOCl2 | selenium oxychloride | 1.698 | 1 | 2 |
H2SeO4 | Selenic acid | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
1.985 | 1 | 4 | ||
1.985 | 1 | 5 |