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 | -23 | -7 | allene | propyne | -16 | ||
C4H6 | -30 | -51 | 1,2-Butadiene | 1,3-Butadiene | 21 | ||
C4H6 | -13 | 3 | 1,2-Butadiene | 1-Butyne | -16 | ||
C4H6 | -15 | -49 | Cyclobutene | 1,3-Butadiene | 35 | ||
C4H6 | -57 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 25 | ||
C4H6 | 40 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | -1 | ||
C3H6O | -112 | -110 | Oxetane | Propanal | -2 | ||
C4H8 | -5 | -33 | cyclobutane | 1-Butene | 28 |