Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-31G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.55 | 2.55 | 2.56 | 2.56 | 2.57 | 2.57 | 2.58 | 2.58 | 2.59 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.564 | 0.014 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaCl2 | Calcium Chloride | 2.554 |
Highest value | CaCl | calcium monochloride | 2.583 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaCl | calcium monochloride | 2.583 | 1 | 2 |
CaCl2 | Calcium Chloride | 2.554 | 1 | 2 |
2.554 | 1 | 3 |