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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 | 1.634 | 0.202 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.548 | 0.136 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.286 | 0.298 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.707 | 0.238 |
ICl | Iodine monochloride | rClI | 2.321 | 2.560 | 0.239 |
BF | Boron monofluoride | rBF | 1.267 | 1.376 | 0.109 |
IF | Iodine monofluoride | rFI | 1.910 | 2.038 | 0.128 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |