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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 | |
ROMP2/TZVP
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| 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.640 | 0.085 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | PF6 | Hexafluorophosphate neutral | 1.571 |
| Highest value | PF6 | Hexafluorophosphate neutral | 1.785 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| PF2 | Phosphorus difluoride | 1.615 | 1 | 2 |
| 1.615 | 1 | 3 | ||
| PF6 | Hexafluorophosphate neutral | 1.571 | 1 | 2 |
| 1.571 | 1 | 3 | ||
| 1.587 | 1 | 4 | ||
| 1.587 | 1 | 5 | ||
| 1.785 | 1 | 6 | ||
| 1.785 | 1 | 7 |