Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.744 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.597 |
Highest value | ClO2F | Chloryl fluoride | 1.824 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.684 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.597 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.813 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.637 | 1 | 2 |
FClO | chlorosyl fluoride | 1.783 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.686 | 1 | 2 |
1.775 | 1 | 3 | ||
1.775 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.824 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.736 | 1 | 3 |
1.810 | 1 | 4 | ||
1.810 | 1 | 5 |