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: PBEPBE/6-31G*

formula	sketch		Energy (kJ mol-1)		Name		difference
	A	B	calculated	experiment	A	B
C3H4			17	-7	allene	propyne	24
C4H6			-37	-51	1,2-Butadiene	1,3-Butadiene	14
C4H6			30	3	1,2-Butadiene	1-Butyne	27
C4H6			-4	-17	1,2-Butadiene	2-Butyne	13
C4H6			-36	-49	Cyclobutene	1,3-Butadiene	13
C4H6			-69	-82	1-Methylcyclopropene	1,2-Butadiene	13
C4H6			44	42	Methylenecyclopropane	1-Methylcyclopropene	3
C4H8			-12	-33	cyclobutane	1-Butene	20
C3H4O2			4	29	2-Propenoic acid	β–Propiolactone	-25
C4H6S			-2	4	Thiophene, 2,5-dihydro-	Thiophene, 2,3-dihydro-	-7
C5H8			41	25	1,3-Pentadiene, (E)-	1,4-Pentadiene	16
C5H8			56	64	1,3-Pentadiene, (E)-	1,2-Pentadiene	-8
C5H8			-37	-52	1,2-Butadiene, 3-methyl-	1,3-Butadiene, 2-methyl-	15
C5H10			-14	-5	1-Butene, 2-methyl-	2-Butene, 2-methyl-	-9
C5H10			-16	-29	Cyclopropane, 1,1-dimethyl-	1-Butene, 2-methyl-	13