Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-31+G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.50 | 2.55 | 2.60 | 2.65 | 2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.698 | 0.162 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaBr | Sodium Bromide | 2.515 |
Highest value | NaBr+ | sodium bromide cation | 2.908 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaBr- | sodium bromide anion | 2.670 | 1 | 2 |
NaBr | Sodium Bromide | 2.515 | 1 | 2 |
NaBr+ | sodium bromide cation | 2.908 | 1 | 2 |