Benchmark Assessment Repository: Thermochemistry [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

G1 Set Atomisation Energies	G2 Set Atomisation Energies	G3 Set Atomisation Energies	G1 Set Ionisation Potentials	G2 Set Ionisation Potentials
G1 Set Electron Affinities	G2 Set Electron Affinities	G1 Set Proton Affinities	Total Energies

G1 Set Atomisation Energies

Molecules	Molecules	Atoms
LiH	HCN	H
BeH	CO	He
CH	HCO	Li
CH2 (3B)	H2CO	Be
CH2 (1A)	CH3OH	B
CH3	N2	C
CH4	N2H4	N
NH	NO	O
NH2	O2	F
NH3	H2O2	Ne
OH	F2	Na
H2O	CO2	Mg
HF	Na2	Al
SiH2 (3B)	Si2	Si
SiH2 (1A)	Cl2	P
SiH3	NaCl	S
SiH4	SiO	Cl
PH2	CS
PH3	SO
H2S	ClO
HCl	ClF
Li2	Si2H6
LiF	CH3Cl
C2H2	CH3SH
C2H4	HOCl
C2H6	SO2
CN

G2 Set Atomisation Energies

Molecules	Molecules	Molecules	Molecules	Atoms
BF3	2-butyne	ketene	thiophene	H
BCl3	methylene cyclopropane	oxirane	pyrrole	He
AlF3	bicyclobutane	acetaldehyde	pyridine	Li
AlCl3	cyclobutene	glyoxal	H2	Be
CF4	cyclobutane	ethanol	SH	B
CCl4	isobutene	dimethylether	CCH	C
OCS	transbutane	thiooxirane	C2H3	N
CS2	isobutane	dimethylsufoxide	CH3CO	O
COF2	spiropentane	enthanethiol	H2COH	F
SiF4	benzene	dimethylsulfide	CH3O	Ne
SiCl4	CH2F2	CH2CHF	CH3CH2O	Na
N2O	CHF3	ethyl chloride	CH3	Mg
ClNO	CH2Cl2	vinyl chloride	C2H5	Al
NF3	CHCl3	acrylonitrile	(CH3)2CH	Si
O3	methylamine	acetone	(CH3)3C	P
F2O	methyl cyanide	ethanoic acid	NO2	S
ClF3	nitromethane	acetylfluoride		Cl
C2F4	methylnitrate	acetylchloride
C2Cl4	SO	propyl chloride
CF3CN	formicacid	isopropanol
propyne	methyl formate	methyl ethyl ether
allene	acetamide	trimethylamine
cyclopropene	aziridine	furan
propene	cyanogen
cyclopropane	dimethylamine
propane	trans-ethylamine
butadiene

G3 Set Atomisation Energies

Molecules	Molecules	Molecules
1,2-butadiene	succinonitrile	tetrahydrothiopyran
isoprene	pyrazine	piperidine
cyclopentane	acetyl acetylene	t-butyl methyl ether
n-pentane	crotonaldehyde	1,3-difluorobenzene
neopentane	acetic anhydride	1,4-difluorobenzene
1,3-cyclohexadiene	2,5-dihydrothiophene	fluorobenzene
1,4-cyclohexadiene	2-methyl propanenitrile	diisopropyl ether
cyclohexane	methyl ethyl ketone	PF5
n-hexane	isobutyraldehyde	SF6
3-methyl pentane	1,4-dioxane	P4
toluene	tetrahydrothiophene	SO3
n-heptane	t-butyl chloride	SCl2
1,3,5,7-cyclooctatetraene	n-butyl chloride	POCl3
n-octane	pyrrolidine	PCl5
napthalene	2-nitrobutane	Cl2O2S
azulene	diethyl ester	PCl3
methyl acetate	1,1-dimethoxy ethane	Cl2S2
t-butanol	t-butanethiole	SiCl2
aniline	diethyl disulfide	CF3Cl
phenol	t-butylamine	C2F6
divinyl ether	tetramethylsilane	CF3
tetrahydrofuran	2-methyl thiophene	C6H5
cyclopentanone	N-methyl pyrrole
1,4-benzoquinone	tetrahydropyran
pyrimidine	diethyl ketone
dimethylsulfone	isopropylacetate
chlorobenzene

G1 Set Ionisation Potentials

Neutral	Charged	Neutral	Charged
Li	Li+	HF	HF+
Be	Be+	SiH4	SiH4+
B	B+	PH	PH+
C	C+	PH2	PH2+
N	N+	PH3	PH3+
O	O+	SH	SH+
F	F+	H2S (2B1)	H2S+ (2B1)
Na	Na+	HCl	HCl+
Mg	Mg+	C2H2	C2H2+
Al	Al+	C2H4	C2H4+
Si	Si+	CO	CO
P	P+	N2 (2Σ)	N2+ (2Σ)
S	S+	O2	O2+
Cl	Cl+	P2	P2+
CH4	CH4+	S2	S2+
NH3	NH3+	Cl2	Cl2+
OH	OH	ClF	ClF+
H2O	H2O+	CS	CS+
		N2 (2Π)	N2+ (2Π)
		H2S (2A)	H2S+ (2A)

G2 Set Ionisation Potentials

Neutral	Charged	Neutral	Charged
H	H+	C6H5-CH3	C6H5-CH3+
He	He+	HCO	HCO+
Ne	Ne+	CH2OH	CH2OH+
Ar	Ar+	CH3O	CH3O+
BF3	BF3+	CH3OH	CH3OH+
BCl3	BCl3+	CH3F	CH3F+
B2F4	B2F4+	CH2S	CH2S+
CO2	CO2+	CH2SH	CH2SH+
CF2	CF2+	CH3SH	CH3SH+
OCS	OCS+	CH3Cl	CH3Cl+
CS2	CS2+	C2H5OH	C2H5OH+
CH2	CH2+	CH3CHO	CH3CHO+
CH3	CH3+	CH3OF	CH3OF+
C2H5	C2H5+	C2H4S	C2H4S+
C3H4	C3H4+	NCCN	NCCN+
CH2CCH2	CH2CCH2+	C4H4O	C4H4O+
(CH3)2CH	(CH3)2CH+	C4H4NH	C4H4NH+
C6H6	C6H6+	C6H5-OH	C6H5-OH+
SiH3	SiH3+	C6H5-NH2	C6H5-NH2+
Si2H2	Si2H2+	B2H4	B2H4+
Si2H4	Si2H4+	NH	NH+
Si2H5	Si2H5+	NH2	NH2+
Si2H6	Si2H6+	N2H2	N2H2+
		N2H3	N2H3+
		HOF	HOF+
		SiH2	SiH2+

G1 Set Electron Affinities

Neutral	Charged	Neutral	Charged
C	C-	SiH	SiH-
O	O-	SiH2	SiH2–
F	F-	SiH3	SiH3–
Si	Si-	PH	PH-
P	P-	PH2	PH2–
S	S–	SH	SH-
Cl	Cl-	O2	O2–
CH	CH-	NO	NO-
CH2	CH2–	CN	CN-
CH3	CH3–	PO	PO-
NH	NH-	S2	S2–
NH2	NH2–	Cl2	Cl2–
OH	OH-

G2 Set Electron Affinities

Neutral	Charged	Neutral	Charged
Li	Li-	C3H2	C3H2–
B	B–	C3H3	C3H3–
Na	Na-	C3H5	C3H5–
Al	Al-	HCO	HCO-
CCO	CCO-	HCF	HCF-
CF2	CF2–	CH3O	CH3O-
NCO	NCO-	CH3S	CH3S-
NO2	NO2–	CH2S	CH2S-
O3	O3–	CH2CN	CH2CN-
OF	OF-	CH2NC	CH2NC-
SO2	SO2–	CHCO	CHCO-
CCH	CCH-	CH2CHO	CH2CHO-
C2H3	C2H3–	CH3CO	CH3CO-
		CH3CH2O	CH3CH2O-
		CH3CH2S	CH3CH2S-
		LiH	LiH-
		HNO	HNO-
		HOO	HOO-

G1 Set Proton Affinities

Neutral	Protonated
NH3	NH4+
H2O	H3O+
C2H2	C2H3+
SiH4	SiH5+
PH3	PH4+
H2S	H3S+
HCl	H2Cl+

Total Energies

Neutral	Charged
H	Li+
He	Be+
Li	B+
Be	C+
B	N+
C	O+
N	F+
O	Ne+
F
Ne