Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/6-31G*
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0 | ||||||||||||||||||||||||||||||||||||||||
1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.649 | 0.028 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF+ | Aluminum monofluoride cation | 1.618 |
Highest value | AlF- | Aluminum monofluoride anion | 1.721 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF- | Aluminum monofluoride anion | 1.721 | 1 | 2 |
AlF | Aluminum monofluoride | 1.667 | 1 | 2 |
AlF+ | Aluminum monofluoride cation | 1.618 | 1 | 2 |
AlF3 | Aluminum trifluoride | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
1.639 | 1 | 4 | ||
AlFCl2 | Aluminum dichloride fluoride | 1.642 | 1 | 2 |
AlF2Cl | Aluminum chloride difluoride | 1.640 | 1 | 3 |
1.640 | 1 | 4 |