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/cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.61 | 1.62 | 1.63 | 1.64 | 1.65 | 1.66 | 1.67 | 1.68 | 1.69 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.649 | 0.022 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AlF+ | Aluminum monofluoride cation | 1.612 |
Highest value | AlF | Aluminum monofluoride | 1.680 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AlF- | Aluminum monofluoride anion | 1.671 | 1 | 2 |
AlF | Aluminum monofluoride | 1.680 | 1 | 2 |
AlF+ | Aluminum monofluoride cation | 1.612 | 1 | 2 |
AlFCl2 | Aluminum dichloride fluoride | 1.646 | 1 | 2 |
AlF2Cl | Aluminum chloride difluoride | 1.644 | 1 | 3 |
1.644 | 1 | 4 |