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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 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.222 | 0.400 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.333 | 0.122 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.611 | 0.456 |