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 | 12 | -7 | allene | propyne | 19 | ||
C4H6 | -42 | -51 | 1,2-Butadiene | 1,3-Butadiene | 9 | ||
C4H6 | 25 | 3 | 1,2-Butadiene | 1-Butyne | 22 | ||
C4H6 | -8 | -17 | 1,2-Butadiene | 2-Butyne | 9 | ||
C4H6 | -58 | -49 | Cyclobutene | 1,3-Butadiene | -9 | ||
C4H6 | -100 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -17 | ||
C4H6 | 60 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 18 | ||
C3H6O | -114 | -110 | Oxetane | Propanal | -4 | ||
C4H8 | -25 | -33 | cyclobutane | 1-Butene | 8 | ||
C3H4O2 | 44 | 29 | 2-Propenoic acid | β–Propiolactone | 16 | ||
C4H6S | 8 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 4 | ||
C5H8 | 39 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 13 | ||
C5H8 | 61 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -3 | ||
C5H8 | -42 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 10 | ||
C5H10 | -13 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -8 | ||
C5H10 | -33 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | -4 |