Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.117 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 1.994 |
Highest value | Cl2- | chlorine diatomic anion | 2.336 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.336 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.035 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 1.994 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.102 | 1 | 2 |