Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/TZVP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.99 | 2.00 | 2.01 | 2.02 | 2.03 | 2.04 | 2.05 | 2.06 | 2.07 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.027 | 0.032 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlC | Aluminum carbide | 1.996 |
Highest value | AlCN | Aluminum monocyanide | 2.059 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlC | Aluminum carbide | 1.996 | 1 | 2 |
AlCN | Aluminum monocyanide | 2.059 | 1 | 2 |