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/6-31G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.014 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 1.939 |
Highest value | Cl2H+ | Chlorine, protonated | 2.060 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2 | Chlorine diatomic | 2.042 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 1.939 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.060 | 1 | 2 |