Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)=FULL/cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.62 | 2.64 | 2.66 | 2.68 | 2.70 | 2.72 | 2.74 | 2.76 | 2.78 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.687 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Al2H6 | dialane | 2.623 |
Highest value | Al2 | Aluminum diatomic | 2.752 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Al2 | Aluminum diatomic | 2.752 | 1 | 2 |
Al2H6 | dialane | 2.623 | 1 | 2 |