Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G**
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | 2.26 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.178 | 0.080 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SBr+ | Sulfur monobromide cation | 2.040 |
Highest value | PBr3 | Phosphorus tribromide | 2.224 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SBr+ | Sulfur monobromide cation | 2.040 | 1 | 2 |
PBr3 | Phosphorus tribromide | 2.224 | 1 | 2 |
2.224 | 1 | 3 | ||
2.224 | 1 | 4 |