Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/Def2TZVPP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.671 | 0.092 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.576 |
Highest value | ClFH+ | Chlorine fluoride, F-protonated | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.674 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.576 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.819 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.615 | 1 | 2 |