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 | 13 | -7 | allene | propyne | 20 | ||
C4H6 | -38 | -51 | 1,2-Butadiene | 1,3-Butadiene | 13 | ||
C4H6 | 26 | 3 | 1,2-Butadiene | 1-Butyne | 22 | ||
C4H6 | -5 | -17 | 1,2-Butadiene | 2-Butyne | 12 | ||
C4H6 | -44 | -49 | Cyclobutene | 1,3-Butadiene | 5 | ||
C4H6 | -75 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 7 | ||
C4H6 | 46 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 4 | ||
C3H6O | -113 | -110 | Oxetane | Propanal | -3 | ||
C4H8 | -20 | -33 | cyclobutane | 1-Butene | 13 | ||
C3H4O2 | 27 | 29 | 2-Propenoic acid | β–Propiolactone | -2 | ||
C4H6S | -2 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | -6 | ||
C5H8 | 38 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 13 | ||
C5H8 | 56 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -8 | ||
C5H8 | -38 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 14 | ||
C5H10 | -13 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -8 | ||
C5H10 | -19 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | 10 |