Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.65 | 1.66 | 1.67 | 1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.736 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF3 | Chlorine trifluoride | 1.652 |
Highest value | ClOF3 | Chlorine trifluoride oxide | 1.771 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FClO | chlorosyl fluoride | 1.746 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.652 | 1 | 2 |
1.743 | 1 | 3 | ||
1.743 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.770 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.691 | 1 | 3 |
1.771 | 1 | 4 | ||
1.771 | 1 | 5 |