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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
wB97X-D/SDD
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| 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.711 | 0.083 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PF6 | Hexafluorophosphate neutral | 1.661 |
| Highest value | PF6 | Hexafluorophosphate neutral | 1.902 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PF2 | Phosphorus difluoride | 1.704 | 1 | 2 |
| 1.704 | 1 | 3 | ||
| PF5 | Phosphorus pentafluoride | 1.663 | 1 | 2 |
| 1.663 | 1 | 3 | ||
| 1.663 | 1 | 4 | ||
| 1.685 | 1 | 5 | ||
| 1.685 | 1 | 6 | ||
| PF6 | Hexafluorophosphate neutral | 1.661 | 1 | 2 |
| 1.661 | 1 | 3 | ||
| 1.674 | 1 | 4 | ||
| 1.674 | 1 | 5 | ||
| 1.902 | 1 | 6 | ||
| 1.902 | 1 | 7 |