Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.467 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FO | Oxygen monofluoride | 1.353 |
Highest value | FOO | Dioxygen monofluoride radical | 1.633 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FO- | flourine oxide anion | 1.521 | 1 | 2 |
FO | Oxygen monofluoride | 1.353 | 1 | 2 |
HOF | Hypofluorous acid | 1.433 | 1 | 3 |
F2O | Difluorine monoxide | 1.405 | 1 | 2 |
1.405 | 1 | 3 | ||
FOO | Dioxygen monofluoride radical | 1.633 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.468 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.438 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.531 | 3 | 4 |
1.531 | 1 | 2 | ||
FONO | Nitrosyl hypofluorite | 1.456 | 1 | 2 |
CF3OF | Trifluoromethylhypofluorite | 1.426 | 2 | 3 |