Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.70 | 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 |
---|---|
1.785 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlN- | aluminum mononitride anion | 1.714 |
Highest value | AlNC | Aluminum isocyanide | 1.869 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlN- | aluminum mononitride anion | 1.714 | 1 | 2 |
AlN | Aluminum nitride | 1.799 | 1 | 2 |
AlN+ | aluminum mononitride cation | 1.759 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.869 | 1 | 2 |