Benchmark Assessment Repository: Reaction Barriers  [J. Chem. Phys. 123 121103]

COMPLETE SETS (COMPRESSED FILES)
BH42/04 Set	ZIP	TAR.GZ
NHTBH38/04 Set	ZIP	TAR.GZ
Classical Reaction Barriers at Method Optimised Stationary Points	ZIP	TAR.GZ

INDIVIDUAL FILES
BH42/04 Set	NHTBH38/04 Set	Classical Reaction Barriers at Method Optimised Stationary Points

BH42/04 Set

Reactant A	Reactant B	Activated Complex	Product A	Product B
H	HCl	AC H-ClH	H2	Cl
OH	H2	AC H-OH	H2	OH
CH3	H2	AC CH3-H2	H	CH4
OH	CH4	AC CH4-OH	CH3	H2O
H	H2	AC H-H2	H2	H
OH	NH3	AC NH3-OH	H2O	NH2
HCl	CH3	AC ClH-CH3	Cl	CH4
OH	C2H6	AC C2H6-OH	H2O	C2H5
F	H2	AC F-H2	HF	H
O	CH4	AC CH4-O	OH	CH3
H	PH3	AC PH3-H	PH2	H2
H	ClH	AC H-ClH	HCl	H
H	OH	AC H-HO	H2	O
H	N2H2	AC H-N2H2	H2	N2H
H	H2S	AC H-H2S	H2	HS
O	HCl	AC O-HCl	OH	Cl
NH2	CH3	AC CH3-H2N	CH4	NH
NH2	C2H5	AC C2H5-H2N	C2H6	NH
C2H6	NH2	AC C2H6-H2N	NH3	C2H5
NH2	CH4	AC CH4-NH2	CH3	NH3
C5H8	NONE	AC C5H8	C5H8	NONE

NHTBH38/04 Set

Heavy Atom Transfer Reactions

Reactant A	Reactant B	Activated Complex	Product A	Product B
H	N2O	AC N2OH	OH	N2
H	FH	AC HFH	HF	H
H	ClH	AC HClH	HCl	H
H	FCH3	AC HFCH3	HF	CH3
H	F2	AC HF2	HF	F
CH3	FCl	AC FCH3Cl	CH3F	Cl

Nucleophilic Substitution Reactions

Reactant A	Reactant B	Activated Complex	Product A	Product B
F–	CH3F	AC FCH3F	FCH3	F-
NONE	F…CH3F	AC FCH3F	FCH3…F-	NONE
Cl-	CH3Cl	AC ClCH3Cl	ClCH3	Cl-
NONE	Cl…CH3Cl	AC ClCH3Cl	ClCH3…Cl-	NONE
F-	CH3Cl	AC FCH3Cl	ClCH3	Cl-
NONE	F…CH3Cl	AC FCH3Cl	ClCH3…Cl-	NONE
OH-	CH3F	AC HOCH3F	FCH3	F-
NONE	OH…CH3F	AC HOCH3F	FCH3…OH-	NONE

Unimolecular and Associated Reactions

Reactant A	Reactant B	Activated Complex	Product
H	N2	AC H-N2	HN2
H	CO	AC H-CO	HCO
H	C2H4	AC H-C2H4	CH3CH2
CH3	C2H4	AC CH3-C2H4	CH3CH2CH2
HCN	NONE	AC H-CN	HNC

Classical Reaction Barriers at Method Optimised Stationary Points

Reactant A	Reactant B	Activated Complex
H	H2	AC H-H2
CH4	CH3	AC H3CH-CH3
H2	CH3	AC HH-CH3
H2	NH2	AC HH-NH2
H2	OH	AC HH-OH
CH4	OH	AC H3CH-OH
H	N2	AC H-N2
N	O2	AC N-O2
O	HCl	AC O-HCl
H	N2O	AC H-N2O
H	N2O	AC NNOH
H	N2O	AC H-ON2
H	NO	AC H-NO
O	H2	AC O-H2
H	HF	AC H-FH
H	HCl	AC H-ClH