Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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formula | sketch | Energy (kJ mol-1) | Name | difference | |||
---|---|---|---|---|---|---|---|
A | B | calculated | experiment | A | B | ||
C3H4 | 14 | -7 | allene | propyne | 21 | ||
C4H6 | -39 | -51 | 1,2-Butadiene | 1,3-Butadiene | 13 | ||
C4H6 | -5 | -17 | 1,2-Butadiene | 2-Butyne | 12 | ||
C4H6 | -47 | -49 | Cyclobutene | 1,3-Butadiene | 2 | ||
C4H6 | -75 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 7 | ||
C4H6 | 47 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 5 | ||
C3H4O2 | 26 | 29 | 2-Propenoic acid | β–Propiolactone | -3 | ||
C5H8 | 38 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 13 | ||
C5H8 | 57 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -7 | ||
C5H8 | -39 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 13 | ||
C5H10 | -13 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -8 | ||
C5H10 | -20 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | 9 |