Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/TZVP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.430 | 0.036 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FO | Oxygen monofluoride | 1.356 |
Highest value | FOO+ | Fluorine dioxide cation | 1.477 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FO | Oxygen monofluoride | 1.356 | 1 | 2 |
HOF | Hypofluorous acid | 1.436 | 1 | 3 |
FOO+ | Fluorine dioxide cation | 1.477 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.441 | 2 | 3 |
FONO | Nitrosyl hypofluorite | 1.441 | 1 | 2 |
CF3OF | Trifluoromethylhypofluorite | 1.429 | 2 | 3 |