Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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formula | sketch | Energy (kJ mol-1) | Name | difference | |||
---|---|---|---|---|---|---|---|
A | B | calculated | experiment | A | B | ||
C3H4 | -6 | -7 | allene | propyne | 1 | ||
C4H6 | -53 | -51 | 1,2-Butadiene | 1,3-Butadiene | -2 | ||
C4H6 | 2 | 3 | 1,2-Butadiene | 1-Butyne | -1 | ||
C4H6 | -23 | -17 | 1,2-Butadiene | 2-Butyne | -6 | ||
C4H6 | -70 | -49 | Cyclobutene | 1,3-Butadiene | -21 | ||
C4H6 | -90 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -8 | ||
C4H6 | 49 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 7 | ||
C3H6O | -122 | -110 | Oxetane | Propanal | -12 | ||
C4H8 | -44 | -33 | cyclobutane | 1-Butene | -12 | ||
C3H4O2 | 54 | 29 | 2-Propenoic acid | β–Propiolactone | 25 | ||
C4H6S | 6 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 2 | ||
C5H8 | 27 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 1 | ||
C5H8 | 68 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | 3 | ||
C5H8 | -51 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 0 | ||
C5H10 | -5 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -0 | ||
C5H10 | -39 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | -10 |