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Benchmark Assessment Repository: Geometries [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]

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

COMPLETE SETS (COMPRESSED FILES)
G2 subset Geometry OptimisationsZIPTAR.GZ
Diatomics Geometry OptimisationsZIPTAR.GZ
Radical Geometry OptimisationsZIPTAR.GZ
H-Bonded Dimer OptimisationsZIPTAR.GZ
Other OptimisationsZIPTAR.GZ
INDIVIDUAL FILES
G2 subset Geometry OptimisationsDiatomics Geometry OptimisationsRadical Geometry OptimisationsH-Bonded Dimer OptimisationsOther Optimisations

G2 subset Geometry Optimisations

MoleculesMolecules
H2H2O
BeHHF
CHLiF
OHC2H2
P2C2H4
O2HCN
LiHHCO
NHH2CO
CNN2
COH2O2
F2CO2
HClSi2
Li2S2
Na2NaCl
CH2 (3B)SiO
CH2 (3A)CS
CH3SO
CH4ClO
NH2ClF
NH3

Diatomics Geometry Optimisations

MoleculesMolecules
LiNaAlCl
LiKAlBr
K2GaF
N2GaCl
NAsGaBr
PAsCS
As2CSe
Cl2SiO
ClFSiSe
ClBrGeO
Br2GeS
LiFGeSe
LiClSiS
LiBrNaK
NaFNP
NaClFBr
NaBrKF
KClBCl
KBr
BF
BCl
BBr
AlF

Radical Geometry Optimisations

Radical
BH+
NH+
OH+
BeF
BN
BO
C2+
CF
NF
NO
OF
F2+
Al2
SiCl
NS
PO

H-Bonded Dimer Optimisations

Radical
CO…HF
OC…HF
(H2O)2
(HCl)2
(HF)2

Other Optimisations

Radical
Cr(CO)6
FNO2
FO2
FOOF
Ni(CO)4
O3