Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVDZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.723 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FClH+ | Chlorine fluoride, Cl-protonated | 1.633 |
Highest value | ClFH+ | Chlorine fluoride, F-protonated | 1.813 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClFH+ | Chlorine fluoride, F-protonated | 1.813 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.633 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.664 | 1 | 2 |
1.751 | 1 | 3 | ||
1.751 | 1 | 4 |