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	23
C4H6			30	3	1,2-Butadiene	1-Butyne	27
C4H6			-3	-17	1,2-Butadiene	2-Butyne	13
C4H6			-41	-51	1,2-Butadiene	1,3-Butadiene	10
C4H6			-58	-49	Cyclobutene	1,3-Butadiene	-9
C4H6			-97	-82	1-Methylcyclopropene	1,2-Butadiene	-15
C4H6			56	42	Methylenecyclopropane	1-Methylcyclopropene	14
C3H6O			-116	-110	Oxetane	Propanal	-6
C4H8			-25	-33	cyclobutane	1-Butene	7
C3H4O2			34	29	2-Propenoic acid	β–Propiolactone	6
C4H6S			6	4	Thiophene, 2,5-dihydro-	Thiophene, 2,3-dihydro-	1
C5H8			42	25	1,3-Pentadiene, (E)-	1,4-Pentadiene	16
C5H8			60	64	1,3-Pentadiene, (E)-	1,2-Pentadiene	-4
C5H8			-41	-52	1,2-Butadiene, 3-methyl-	1,3-Butadiene, 2-methyl-	11
C5H10			-14	-5	1-Butene, 2-methyl-	2-Butene, 2-methyl-	-9
C5H10			-33	-29	Cyclopropane, 1,1-dimethyl-	1-Butene, 2-methyl-	-4