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 | ||||||||||||||||||||||||||||||||||
1.57 | 1.58 | 1.59 | 1.60 | 1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.605 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.575 |
Highest value | BS- | boron monosulfide anion | 1.658 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BS- | boron monosulfide anion | 1.658 | 1 | 2 |
BS | boron sulfide | 1.591 | 1 | 2 |
BS+ | boron monosulfide cation | 1.596 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.575 | 1 | 3 |