Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.795 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlN- | aluminum mononitride anion | 1.731 |
Highest value | AlNC | Aluminum isocyanide | 1.877 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlN- | aluminum mononitride anion | 1.731 | 1 | 2 |
AlN | Aluminum nitride | 1.805 | 1 | 2 |
AlN+ | aluminum mononitride cation | 1.766 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.877 | 1 | 2 |