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 | 17 | -7 | allene | propyne | 24 | ||
C4H6 | -43 | -51 | 1,2-Butadiene | 1,3-Butadiene | 8 | ||
C4H6 | 30 | 3 | 1,2-Butadiene | 1-Butyne | 26 | ||
C4H6 | -2 | -17 | 1,2-Butadiene | 2-Butyne | 15 | ||
C4H6 | -83 | -49 | Cyclobutene | 1,3-Butadiene | -34 | ||
C4H6 | -114 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | -32 | ||
C4H6 | 55 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 13 | ||
C3H6O | -126 | -110 | Oxetane | Propanal | -16 | ||
C4H8 | -47 | -33 | cyclobutane | 1-Butene | -15 | ||
C3H4O2 | 49 | 29 | 2-Propenoic acid | β–Propiolactone | 20 | ||
C4H6S | 8 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | 3 | ||
C5H8 | 41 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 16 | ||
C5H8 | 62 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -2 | ||
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 | -53 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | -24 |