Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/6-31G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.64 | 1.64 | 1.65 | 1.65 | 1.66 | 1.66 | 1.67 | 1.67 | 1.68 | 1.68 | 1.69 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.653 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF3 | Aluminum trifluoride | 1.644 |
Highest value | AlF | Aluminum monofluoride | 1.681 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF | Aluminum monofluoride | 1.681 | 1 | 2 |
AlF3 | Aluminum trifluoride | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
1.644 | 1 | 4 | ||
AlFCl2 | Aluminum dichloride fluoride | 1.656 | 1 | 2 |
AlF2Cl | Aluminum chloride difluoride | 1.651 | 1 | 3 |
1.651 | 1 | 4 |