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

Professor David J Tozer


Department of Chemistry
Durham University
South Road
Durham
DH1 3LE UK

Tel. +44 191 334 2111
[email protected]

COMPLETE SETS (COMPRESSED FILES)

BH42/04 SetZIPTAR.GZ
NHTBH38/04 SetZIPTAR.GZ
Classical Reaction Barriers at Method Optimised Stationary PointsZIPTAR.GZ

INDIVIDUAL FILES

G1 Set Atomisation EnergiesG2 Set Atomisation EnergiesG3 Set Atomisation EnergiesG1 Set Ionisation PotentialsG2 Set Ionisation Potentials
G1 Set Electron AffinitiesG2 Set Electron AffinitiesG1 Set Proton AffinitiesTotal Energies

G1 Set Atomisation Energies

MoleculesMoleculesAtoms
LiHHCNH
BeHCOHe
CHHCOLi
CH2 (3B)H2COBe
CH2 (1A)CH3OHB
CH3N2C
CH4N2H4N
NHNOO
NH2O2F
NH3H2O2Ne
OHF2Na
H2OCO2Mg
HFNa2Al
SiH2 (3B)Si2Si
SiH2 (1A)Cl2P
SiH3NaClS
SiH4SiOCl
PH2CS
PH3SO
H2SClO
HClClF
Li2Si2H6
LiFCH3Cl
C2H2CH3SH
C2H4HOCl
C2H6SO2
CN 

G2 Set Atomisation Energies

MoleculesMoleculesMoleculesMoleculesAtoms
BF32-butyneketenethiopheneH
BCl3methylene cyclopropaneoxiranepyrroleHe
AlF3bicyclobutaneacetaldehydepyridineLi
AlCl3cyclobuteneglyoxalH2Be
CF4cyclobutaneethanolSHB
CCl4isobutenedimethyletherCCHC
OCStransbutanethiooxiraneC2H3N
CS2isobutanedimethylsufoxideCH3COO
COF2spiropentaneenthanethiolH2COHF
SiF4benzenedimethylsulfideCH3ONe
SiCl4CH2F2CH2CHFCH3CH2ONa
N2OCHF3ethyl chlorideCH3Mg
ClNOCH2Cl2vinyl chlorideC2H5Al
NF3CHCl3acrylonitrile(CH3)2CHSi
O3methylamineacetone(CH3)3CP
F2Omethyl cyanideethanoic acidNO2S
ClF3nitromethaneacetylfluoride Cl
C2F4methylnitrateacetylchloride 
C2Cl4SOpropyl chloride 
CF3CNformicacidisopropanol 
propynemethyl formatemethyl ethyl ether 
alleneacetamidetrimethylamine 
cyclopropeneaziridinefuran 
propenecyanogen 
cyclopropanedimethylamine 
propanetrans-ethylamine 
butadiene 

G3 Set Atomisation Energies

MoleculesMoleculesMolecules
1,2-butadienesuccinonitriletetrahydrothiopyran
isoprenepyrazinepiperidine
cyclopentaneacetyl acetylenet-butyl methyl ether
n-pentanecrotonaldehyde1,3-difluorobenzene
neopentaneacetic anhydride1,4-difluorobenzene
1,3-cyclohexadiene2,5-dihydrothiophenefluorobenzene
1,4-cyclohexadiene2-methyl propanenitrilediisopropyl ether
cyclohexanemethyl ethyl ketonePF5
n-hexaneisobutyraldehydeSF6
3-methyl pentane1,4-dioxaneP4
toluenetetrahydrothiopheneSO3
n-heptanet-butyl chlorideSCl2
1,3,5,7-cyclooctatetraenen-butyl chloridePOCl3
n-octanepyrrolidinePCl5
napthalene2-nitrobutaneCl2O2S
azulenediethyl esterPCl3
methyl acetate1,1-dimethoxy ethaneCl2S2
t-butanolt-butanethioleSiCl2
anilinediethyl disulfideCF3Cl
phenolt-butylamineC2F6
divinyl ethertetramethylsilaneCF3
tetrahydrofuran2-methyl thiopheneC6H5
cyclopentanoneN-methyl pyrrole
1,4-benzoquinonetetrahydropyran
pyrimidinediethyl ketone
dimethylsulfoneisopropylacetate
chlorobenzene

G1 Set Ionisation Potentials

NeutralChargedNeutralCharged
LiLi+HFHF+
BeBe+SiH4SiH4+
BB+PHPH+
CC+PH2PH2+
NN+PH3PH3+
OO+SHSH+
FF+H2S (2B1)H2S+ (2B1)
NaNa+HClHCl+
MgMg+C2H2C2H2+
AlAl+C2H4C2H4+
SiSi+COCO
PP+N2 (2Σ)N2+ (2Σ)
SS+O2O2+
ClCl+P2P2+
CH4CH4+S2S2+
NH3NH3+Cl2Cl2+
OHOHClFClF+
H2OH2O+CSCS+
N2 (2Π)N2+ (2Π)
  H2S (2A)H2S+ (2A)

G2 Set Ionisation Potentials

NeutralChargedNeutralCharged
HH+C6H5-CH3C6H5-CH3+
HeHe+HCOHCO+
NeNe+CH2OHCH2OH+
ArAr+CH3OCH3O+
BF3BF3+CH3OHCH3OH+
BCl3BCl3+CH3FCH3F+
B2F4B2F4+CH2SCH2S+
CO2CO2+CH2SHCH2SH+
CF2CF2+CH3SHCH3SH+
OCSOCS+CH3ClCH3Cl+
CS2CS2+C2H5OHC2H5OH+
CH2CH2+CH3CHOCH3CHO+
CH3CH3+CH3OFCH3OF+
C2H5C2H5+C2H4SC2H4S+
C3H4C3H4+NCCNNCCN+
CH2CCH2CH2CCH2+C4H4OC4H4O+
(CH3)2CH(CH3)2CH+C4H4NHC4H4NH+
C6H6C6H6+C6H5-OHC6H5-OH+
SiH3SiH3+C6H5-NH2C6H5-NH2+
Si2H2Si2H2+B2H4B2H4+
Si2H4Si2H4+NHNH+
Si2H5Si2H5+NH2NH2+
Si2H6Si2H6+N2H2N2H2+
  N2H3N2H3+
  HOFHOF+
  SiH2SiH2+

G1 Set Electron Affinities

NeutralChargedNeutralCharged
CC-SiHSiH-
OO-SiH2SiH2
FF-SiH3SiH3
SiSi-PHPH-
PP-PH2PH2
SSSHSH-
ClCl-O2O2
CHCH-NONO-
CH2CH2CNCN-
CH3CH3POPO-
NHNH-S2S2
NH2NH2Cl2Cl2
OHOH-

G2 Set Electron Affinities

NeutralChargedNeutralCharged
LiLi-C3H2C3H2
BBC3H3C3H3
NaNa-C3H5C3H5
AlAl-HCOHCO-
CCOCCO-HCFHCF-
CF2CF2CH3OCH3O-
NCONCO-CH3SCH3S-
NO2NO2CH2SCH2S-
O3O3CH2CNCH2CN-
OFOF-CH2NCCH2NC-
SO2SO2CHCOCHCO-
CCHCCH-CH2CHOCH2CHO-
C2H3C2H3CH3COCH3CO-
  CH3CH2OCH3CH2O-
  CH3CH2SCH3CH2S-
  LiHLiH-
  HNOHNO-
  HOOHOO-

G1 Set Proton Affinities

NeutralProtonated
NH3NH4+
H2OH3O+
C2H2C2H3+
SiH4SiH5+
PH3PH4+
H2SH3S+
HClH2Cl+

Total Energies

NeutralCharged
HLi+
HeBe+
LiB+
BeC+
BN+
CO+
NF+
ONe+
F
Ne