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/Def2TZVPP
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 |
---|---|
1.783 | 0.085 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AsF3H+ | Arsenic trifluoride, protonated | 1.668 |
Highest value | AsF5 | Arsenic pentafluoride | 1.919 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AsF | Arsenic monofluoride | 1.762 | 1 | 2 |
AsF3 | Arsenic trifluoride | 1.760 | 1 | 2 |
1.760 | 1 | 3 | ||
1.760 | 1 | 4 | ||
AsF3H+ | Arsenic trifluoride, protonated | 1.668 | 1 | 3 |
1.668 | 1 | 4 | ||
1.668 | 1 | 5 | ||
AsF5 | Arsenic pentafluoride | 1.837 | 1 | 2 |
1.837 | 1 | 3 | ||
1.837 | 1 | 4 | ||
1.919 | 1 | 5 | ||
1.919 | 1 | 6 |