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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 | |||
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.384 | -0.128 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.580 | -0.202 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.539 | -0.162 |