Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.736 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF+ | phosphorus monofluoride cation | 1.673 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.899 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF- | phosphorus monofluoride anion | 1.844 | 1 | 2 |
PF+ | phosphorus monofluoride cation | 1.673 | 1 | 2 |
PF2 | Phosphorus difluoride | 1.734 | 1 | 2 |
1.734 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.730 | 1 | 3 |
1.704 | 1 | 4 | ||
1.704 | 1 | 5 | ||
PF5 | Phosphorus pentafluoride | 1.694 | 1 | 2 |
1.694 | 1 | 3 | ||
1.694 | 1 | 4 | ||
1.710 | 1 | 5 | ||
1.710 | 1 | 6 | ||
PF6- | Hexafluorophosphate ion | 1.740 | 1 | 2 |
1.740 | 1 | 3 | ||
1.740 | 1 | 4 | ||
1.740 | 1 | 5 | ||
1.740 | 1 | 6 | ||
1.740 | 1 | 7 | ||
PF6 | Hexafluorophosphate neutral | 1.696 | 1 | 2 |
1.696 | 1 | 3 | ||
1.704 | 1 | 4 | ||
1.704 | 1 | 5 | ||
1.899 | 1 | 6 | ||
1.899 | 1 | 7 |