Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/SDD
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
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 |