Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/3-21G
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | 2.55 | 2.60 | 2.65 | 2.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.377 | 0.194 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 2.143 |
Highest value | Cl2- | chlorine diatomic anion | 2.718 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.718 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.211 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 2.143 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.267 | 1 | 2 |
Cl3- | trichloride anion | 2.461 | 1 | 2 |
2.461 | 1 | 3 |