Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.584 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.522 |
Highest value | PF- | phosphorus monofluoride anion | 1.710 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.710 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.522 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.569 | 1 | 3 |
1.548 | 1 | 4 | ||
1.548 | 1 | 5 |