Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Comparisons > Energy > Similar molecules > Sets of tautomers |
formula | sketch | Energy (kJ mol-1) | Name | difference | |||
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A | B | calculated | experiment | A | B | ||
C3H4 | -18 | -7 | allene | propyne | -11 | ||
C4H6 | -38 | -51 | 1,2-Butadiene | 1,3-Butadiene | 13 | ||
C4H6 | -9 | 3 | 1,2-Butadiene | 1-Butyne | -12 | ||
C4H6 | -31 | -49 | Cyclobutene | 1,3-Butadiene | 18 | ||
C4H6 | -67 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 15 | ||
C4H6 | 42 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | -0 | ||
C3H6O | -111 | -110 | Oxetane | Propanal | -1 | ||
C4H8 | -22 | -33 | cyclobutane | 1-Butene | 11 | ||
C5H8 | -51 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 0 |