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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 | |||
NaH | sodium hydride | rNaH | 1.887 | 1.760 | -0.127 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.911 | 0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.184 | -0.216 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.060 | -0.160 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.961 | -0.118 |