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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.426 | 0.351 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.413 | 0.314 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.329 | 0.118 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.056 | 0.298 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.188 | 0.109 |