Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.65 | 2.70 | 2.75 | 2.80 | 2.85 | 2.90 | 2.95 | 3.00 | 3.05 | 3.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.841 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaBr- | sodium bromide anion | 2.676 |
Highest value | NaBr+ | sodium bromide cation | 3.006 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaBr- | sodium bromide anion | 2.676 | 1 | 2 |
NaBr+ | sodium bromide cation | 3.006 | 1 | 2 |