Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.672 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlO+ | aluminum monoxide cation | 1.601 |
Highest value | H3AlO3 | Aluminum hydroxide | 1.728 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO- | Aluminum monoxide anion | 1.637 | 1 | 2 |
AlO | Aluminum monoxide | 1.612 | 1 | 2 |
AlO+ | aluminum monoxide cation | 1.601 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
1.728 | 1 | 4 |