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/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.24 | 2.26 | 2.28 | 2.30 | 2.32 | 2.34 | 2.36 | 2.38 | 2.40 | 2.42 | 2.44 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.375 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SBr+ | Sulfur monobromide cation | 2.255 |
Highest value | PBr3 | Phosphorus tribromide | 2.414 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SBr+ | Sulfur monobromide cation | 2.255 | 1 | 2 |
PBr3 | Phosphorus tribromide | 2.414 | 1 | 2 |
2.414 | 1 | 3 | ||
2.414 | 1 | 4 |