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/cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.022 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 1.909 |
Highest value | Cl2- | chlorine diatomic anion | 2.159 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.159 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.003 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 1.909 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.016 | 1 | 2 |