Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Energy > Similar molecules > Sets of tautomers |
formula | sketch | Energy (kJ mol-1) | Name | difference | |||
---|---|---|---|---|---|---|---|
A | B | calculated | experiment | A | B | ||
C3H4 | -32 | -7 | allene | propyne | -25 | ||
C4H6 | -70 | -49 | Cyclobutene | 1,3-Butadiene | -20 | ||
C4H6 | -55 | -51 | 1,2-Butadiene | 1,3-Butadiene | -4 | ||
C4H6 | -21 | 3 | 1,2-Butadiene | 1-Butyne | -24 | ||
C4H6 | -102 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -20 | ||
C4H6 | 52 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 10 | ||
C3H6O | -128 | -110 | Oxetane | Propanal | -18 | ||
C4H8 | -39 | -33 | cyclobutane | 1-Butene | -6 | ||
C3H4O2 | 62 | 29 | 2-Propenoic acid | β–Propiolactone | 33 | ||
C4H6S | 9 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 5 | ||
C5H8 | 26 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 1 | ||
C5H8 | 66 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | 2 | ||
C5H8 | -54 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | -2 | ||
C5H10 | -5 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | 1 |