Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/6-31G
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1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.715 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PF6 | Hexafluorophosphate neutral | 1.668 |
Highest value | PF6 | Hexafluorophosphate neutral | 1.851 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PF2 | Phosphorus difluoride | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
PF3CH2 | phosphorane, trifluoromethylene- | 1.702 | 1 | 3 |
1.678 | 1 | 4 | ||
1.678 | 1 | 5 | ||
PF6 | Hexafluorophosphate neutral | 1.668 | 1 | 2 |
1.668 | 1 | 3 | ||
1.675 | 1 | 4 | ||
1.675 | 1 | 5 | ||
1.851 | 1 | 6 | ||
1.851 | 1 | 7 |