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 | -4 | -7 | allene | propyne | 3 | ||
C4H6 | -49 | -51 | 1,2-Butadiene | 1,3-Butadiene | 2 | ||
C4H6 | 6 | 3 | 1,2-Butadiene | 1-Butyne | 3 | ||
C4H6 | -50 | -49 | Cyclobutene | 1,3-Butadiene | -0 | ||
C3H6O | -116 | -110 | Oxetane | Propanal | -6 | ||
C4H8 | -25 | -33 | cyclobutane | 1-Butene | 7 |