Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.53 | 1.54 | 1.55 | 1.56 | 1.57 | 1.58 | 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.562 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.535 |
Highest value | BS- | boron monosulfide anion | 1.619 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BS- | boron monosulfide anion | 1.619 | 1 | 2 |
BS | boron sulfide | 1.557 | 1 | 2 |
BS+ | boron monosulfide cation | 1.537 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.535 | 1 | 3 |