Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/cc-pVDZ
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.627 | 0.055 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.559 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.785 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.752 | 1 | 2 |
PF | phosphorus monofluoride | 1.640 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.559 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
PF3 | Phosphorus trifluoride | 1.617 | 1 | 2 |
1.617 | 1 | 3 | ||
1.617 | 1 | 4 | ||
F3PO | Phosphoryl fluoride | 1.580 | 1 | 3 |
1.580 | 1 | 4 | ||
1.580 | 1 | 5 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.613 | 1 | 3 |
1.588 | 1 | 4 | ||
1.588 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
1.585 | 1 | 4 | ||
1.614 | 1 | 5 | ||
1.614 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
1.649 | 1 | 4 | ||
1.649 | 1 | 5 | ||
1.649 | 1 | 6 | ||
1.649 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.588 | 1 | 2 |
1.588 | 1 | 3 | ||
1.605 | 1 | 4 | ||
1.605 | 1 | 5 | ||
1.785 | 1 | 6 | ||
1.785 | 1 | 7 |