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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 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.399 | 0.300 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.648 | 0.442 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.198 | -0.252 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.977 | -0.100 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.897 | 0.139 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.431 | 0.111 |
CrH | Chromium hydride | rHCr | 1.655 | 1.765 | 0.110 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.443 | 0.125 |