Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.253 | 0.269 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 1.951 |
Highest value | Cl2- | chlorine diatomic anion | 2.728 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.728 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.041 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 1.951 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.048 | 1 | 2 |
Cl3- | trichloride anion | 2.374 | 1 | 2 |
2.374 | 1 | 3 |