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) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.416 | 0.341 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.398 | 0.299 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.198 | 3.113 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.400 | 2.313 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.250 | 0.774 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.499 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.499 | 0.199 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.972 | -0.105 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.979 | 0.221 |