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/LANL2DZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.86 | 1.86 | 1.87 | 1.87 | 1.88 | 1.88 | 1.89 | 1.89 | 1.90 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.881 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlN | Aluminum nitride | 1.863 |
Highest value | AlNC | Aluminum isocyanide | 1.899 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlN | Aluminum nitride | 1.863 | 1 | 2 |
AlNC | Aluminum isocyanide | 1.899 | 1 | 2 |