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/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | 1.37 | 1.38 | 1.39 | 1.40 | 1.41 | 1.42 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.370 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeF+ | Beryllium monofluoride cation | 1.316 |
Highest value | BeF- | Beryllium monofluoride anion | 1.408 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BeF- | Beryllium monofluoride anion | 1.408 | 1 | 2 |
BeF | Beryllium monofluoride | 1.367 | 1 | 2 |
BeF+ | Beryllium monofluoride cation | 1.316 | 1 | 2 |
BeF2 | Beryllium fluoride | 1.379 | 1 | 2 |
1.379 | 1 | 3 |