Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.91 | 1.92 | 1.92 | 1.93 | 1.93 | 1.94 | 1.94 | 1.95 | 1.95 | 1.96 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.937 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlC | Aluminum carbide | 1.919 |
Highest value | AlCN | Aluminum monocyanide | 1.954 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlC | Aluminum carbide | 1.919 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.954 | 1 | 2 |