Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/6-31+G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.93 | 0.93 | 0.94 | 0.94 | 0.95 | 0.95 | 0.96 | 0.96 | 0.97 | 0.97 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.944 | 0.019 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.925 |
Highest value | ClFH+ | Chlorine fluoride, F-protonated | 0.963 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF | Hydrogen fluoride | 0.925 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 0.963 | 2 | 3 |