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 | -26 | -7 | allene | propyne | -20 | ||
C4H6 | -65 | -51 | 1,2-Butadiene | 1,3-Butadiene | -14 | ||
C4H6 | -17 | 3 | 1,2-Butadiene | 1-Butyne | -20 | ||
C4H6 | -65 | -49 | Cyclobutene | 1,3-Butadiene | -16 | ||
C4H6 | -91 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -9 | ||
C4H6 | 51 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 10 | ||
C3H6O | -124 | -110 | Oxetane | Propanal | -14 | ||
C4H8 | -30 | -33 | cyclobutane | 1-Butene | 2 | ||
C3H4O2 | 54 | 29 | 2-Propenoic acid | β–Propiolactone | 25 | ||
C4H6S | 7 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 3 | ||
C5H8 | -63 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | -11 | ||
C5H8 | 77 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | 12 | ||
C5H8 | 30 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 5 | ||
C5H10 | -5 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -0 | ||
C5H10 | -39 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | -10 |