Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/3-21G*
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.612 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.543 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.755 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.718 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.543 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.599 | 1 | 2 |
1.599 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.576 | 1 | 3 |
1.560 | 1 | 4 | ||
1.560 | 1 | 5 | ||
PF6- | Hexafluorophosphate ion | 1.615 | 1 | 2 |
1.615 | 1 | 3 | ||
1.615 | 1 | 4 | ||
1.615 | 1 | 5 | ||
1.615 | 1 | 6 | ||
1.615 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.561 | 1 | 2 |
1.561 | 1 | 3 | ||
1.579 | 1 | 4 | ||
1.579 | 1 | 5 | ||
1.755 | 1 | 6 | ||
1.755 | 1 | 7 |