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(T)/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.723 | 0.161 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.555 |
Highest value | ClF- | clorine monofluoride anion | 2.163 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF- | clorine monofluoride anion | 2.163 | 1 | 2 |
ClF | Chlorine monofluoride | 1.647 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.555 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.779 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.598 | 1 | 2 |
FClO | chlorosyl fluoride | 1.715 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.615 | 1 | 2 |
1.720 | 1 | 3 | ||
1.720 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.722 | 1 | 2 |