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: HF/TZVP

formula	sketch		Energy (kJ mol-1)		Name		difference
	A	B	calculated	experiment	A	B
C3H4			-8	-7	allene	propyne	-2
C4H6			-71	-49	Cyclobutene	1,3-Butadiene	-21
C4H6			-0	3	1,2-Butadiene	1-Butyne	-3
C4H6			-25	-17	1,2-Butadiene	2-Butyne	-8
C4H6			-52	-51	1,2-Butadiene	1,3-Butadiene	-1
C4H6			-93	-82	1-Methylcyclopropene	1,2-Butadiene	-11
C4H6			50	42	Methylenecyclopropane	1-Methylcyclopropene	8
C3H6O			-124	-110	Oxetane	Propanal	-14
C3H4O2			56	29	2-Propenoic acid	β–Propiolactone	27
C4H6S			6	4	Thiophene, 2,5-dihydro-	Thiophene, 2,3-dihydro-	2
C5H8			25	25	1,3-Pentadiene, (E)-	1,4-Pentadiene	-0
C5H8			66	64	1,3-Pentadiene, (E)-	1,2-Pentadiene	2
C5H8			-50	-52	1,2-Butadiene, 3-methyl-	1,3-Butadiene, 2-methyl-	2
C5H10			-5	-5	1-Butene, 2-methyl-	2-Butene, 2-methyl-	0
C5H10			-39	-29	Cyclopropane, 1,1-dimethyl-	1-Butene, 2-methyl-	-10