Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-311G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.628 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BS+ | boron monosulfide cation | 1.583 |
Highest value | BS- | boron monosulfide anion | 1.709 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BS- | boron monosulfide anion | 1.709 | 1 | 2 |
BS | boron sulfide | 1.617 | 1 | 2 |
BS+ | boron monosulfide cation | 1.583 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.604 | 1 | 3 |