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 | 17 | -7 | allene | propyne | 23 | ||
C4H6 | -19 | -51 | 1,2-Butadiene | 1,3-Butadiene | 32 | ||
C4H6 | 31 | 3 | 1,2-Butadiene | 1-Butyne | 28 | ||
C4H6 | -4 | -17 | 1,2-Butadiene | 2-Butyne | 13 | ||
C4H6 | -2 | -49 | Cyclobutene | 1,3-Butadiene | 47 | ||
C4H6 | -59 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 24 | ||
C4H6 | 49 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 7 | ||
C4H6S | -5 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | -10 | ||
C5H8 | 43 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 18 | ||
C5H8 | 53 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -12 | ||
C5H10 | -17 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -12 | ||
C5H10 | 1 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | 30 |