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 | ||
C4H6 | -4 | -17 | 1,2-Butadiene | 2-Butyne | 13 | ||
C4H6 | -86 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -4 | ||
C4H6 | 58 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 17 | ||
C4H6S | 4 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 0 | ||
C5H8 | 44 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 19 | ||
C5H8 | 58 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -6 | ||
C5H10 | -18 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | 11 | ||
C5H10 | -17 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -12 |