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 | 13 | -7 | allene | propyne | 19 | ||
C4H6 | 49 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 7 | ||
C3H6O | -114 | -110 | Oxetane | Propanal | -4 | ||
C4H8 | -34 | -33 | cyclobutane | 1-Butene | -2 | ||
C4H6S | -0 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | -4 | ||
C5H8 | -43 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 9 |