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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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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.608 | 0.453 |