Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/daug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.848 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlN- | aluminum mononitride anion | 1.764 |
Highest value | AlN+ | aluminum mononitride cation | 1.945 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlN- | aluminum mononitride anion | 1.764 | 1 | 2 |
AlN | Aluminum nitride | 1.832 | 1 | 2 |
AlN+ | aluminum mononitride cation | 1.945 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.849 | 1 | 2 |