Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Tautomer energy comparison

using model chemistry: B2PLYP/cc-pVTZ

formula	sketch		Energy (kJ mol-1)		Name		difference
	A	B	calculated	experiment	A	B
C3H4			-2	-7	allene	propyne	5
C4H6			-17	-17	1,2-Butadiene	2-Butyne	-0
C4H6			46	42	Methylenecyclopropane	1-Methylcyclopropene	4
C4H6			-83	-82	1-Methylcyclopropene	1,2-Butadiene	-1
C4H6			8	3	1,2-Butadiene	1-Butyne	5
C3H6O			-119	-110	Oxetane	Propanal	-9
C4H8			-35	-33	cyclobutane	1-Butene	-2
C3H4O2			42	29	2-Propenoic acid	β–Propiolactone	13
C4H6S			-1	4	Thiophene, 2,5-dihydro-	Thiophene, 2,3-dihydro-	-5
C5H8			33	25	1,3-Pentadiene, (E)-	1,4-Pentadiene	7
C5H8			62	64	1,3-Pentadiene, (E)-	1,2-Pentadiene	-2
C5H8			-46	-52	1,2-Butadiene, 3-methyl-	1,3-Butadiene, 2-methyl-	5
C5H10			-30	-29	Cyclopropane, 1,1-dimethyl-	1-Butene, 2-methyl-	-1
C5H10			-9	-5	1-Butene, 2-methyl-	2-Butene, 2-methyl-	-4