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Tautomer energy comparison

using model chemistry: mPW1PW91/cc-pVDZ

17 10 12 10 46
formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 14 -7 allene propyne 21
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene -43 -51 1,2-Butadiene 1,3-Butadiene 8
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 20 3 1,2-Butadiene 1-Butyne 17
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne -7 -17 1,2-Butadiene 2-Butyne 9
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -34 -49 Cyclobutene 1,3-Butadiene 15
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene -69 -82 1-Methylcyclopropene 1,2-Butadiene 13
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene 48 42 Methylenecyclopropane 1-Methylcyclopropene 6
C3H6O sketch of Oxetane sketch of Propanal -105 -110 Oxetane Propanal 5
C4H8 sketch of cyclobutane sketch of 1-Butene -15 -33 cyclobutane 1-Butene 18
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 23 29 2-Propenoic acid β–Propiolactone -6
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -1 4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene 31 25 1,3-Pentadiene, (E)- 1,4-Pentadiene 6
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene 61 64 1,3-Pentadiene, (E)- 1,2-Pentadiene -4
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- -43 -52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- -12 -5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -7
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -14 -29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 15