Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/aug-cc-pVTZ
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.736 | 0.255 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.544 |
Highest value | ClF- | clorine monofluoride anion | 2.786 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF- | clorine monofluoride anion | 2.786 | 1 | 2 |
ClF | Chlorine monofluoride | 1.635 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.544 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.786 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.597 | 1 | 2 |
FClO | chlorosyl fluoride | 1.718 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.625 | 1 | 2 |
1.732 | 1 | 3 | ||
1.732 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.745 | 1 | 2 |
ClFO3 | Perchloryl fluoride | 1.618 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.653 | 1 | 3 |
1.758 | 1 | 4 | ||
1.758 | 1 | 5 | ||
ClF5 | chlorinepentafluoride | 1.623 | 1 | 2 |
1.671 | 1 | 3 | ||
1.671 | 1 | 4 | ||
1.671 | 1 | 5 | ||
1.671 | 1 | 6 |