Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.659 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SeO+ | selenium monoxide cation | 1.628 |
Highest value | SeO- | selenium monoxide anion | 1.762 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SeO- | selenium monoxide anion | 1.762 | 1 | 2 |
SeO | Selenium monoxide | 1.680 | 1 | 2 |
SeO+ | selenium monoxide cation | 1.628 | 1 | 2 |
SeO2 | Selenium dioxide | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
SeO2+ | Selenium dioxide cation | 1.658 | 1 | 2 |
1.658 | 1 | 3 | ||
SeO3 | selenium trioxide | 1.633 | 1 | 2 |
1.633 | 1 | 3 | ||
1.633 | 1 | 4 |