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/Def2TZVPP
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | 2.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.197 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF2Cl | Aluminum chloride difluoride | 2.078 |
Highest value | AlCl- | aluminum monochloride anion | 2.472 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlCl- | aluminum monochloride anion | 2.472 | 1 | 2 |
AlCl | Aluminum monochloride | 2.420 | 1 | 2 |
AlCl+ | aluminum monochloride cation | 2.420 | 1 | 2 |
AlCl3 | Aluminum trichloride | 2.086 | 1 | 2 |
2.086 | 1 | 3 | ||
2.086 | 1 | 4 | ||
AlFCl2 | Aluminum dichloride fluoride | 2.082 | 1 | 3 |
2.082 | 1 | 4 | ||
AlF2Cl | Aluminum chloride difluoride | 2.078 | 1 | 2 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 2.291 | 1 | 3 |
2.291 | 2 | 3 | ||
2.291 | 1 | 4 | ||
2.291 | 2 | 4 | ||
2.091 | 1 | 5 | ||
2.091 | 1 | 6 | ||
2.091 | 2 | 7 | ||
2.091 | 2 | 8 |