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/cc-pV(T+d)Z
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.674 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlO | Aluminum monoxide | 1.624 |
Highest value | H3AlO3 | Aluminum hydroxide | 1.691 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlO | Aluminum monoxide | 1.624 | 1 | 2 |
H3AlO3 | Aluminum hydroxide | 1.691 | 1 | 2 |
1.691 | 1 | 3 | ||
1.691 | 1 | 4 |