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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 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.410 | 0.311 |
B2 | Boron diatomic | rBB | 1.590 | 1.488 | -0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.018 | 0.127 |