Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
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Experimental | Calculated | Difference | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.102 | -0.428 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.417 | 0.318 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.697 | 0.490 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.271 | -0.179 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.016 | 0.258 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.478 | 0.158 |