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/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.91 | 0.92 | 0.93 | 0.94 | 0.95 | 0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.955 | 0.033 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.915 |
Highest value | HF+ | hydrogen fluoride cation | 0.997 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF | Hydrogen fluoride | 0.915 | 1 | 2 |
HF+ | hydrogen fluoride cation | 0.997 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 0.953 | 2 | 3 |