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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
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Experimental | Calculated | Difference | |||
SO2 | Sulfur dioxide | rSO | 1.432 | 1.591 | 0.158 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.317 | 0.109 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.287 | 0.299 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.238 | 0.159 |