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Benchmark Assessment Repository: Magnetic Response [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)

NMR Shielding ConstantsZIPTAR.GZ
Isotropic Chemical ShiftsZIPTAR.GZ
MagnetisabilitiesZIPTAR.GZ

INDIVIDUAL FILES

NMR Shielding ConstantsIsotropic Chemical ShiftsMagnetisabilities

NMR Shielding Constants

Molecules
HF
H2O
CH4
CO
N2
F2
O3
PN
H2S
NH3
HCN
C2H2
C2H4
H2CO
N2O
CO2
OF2
H2CN2
HCl
SO2
PH3
BH
CH2

Isotropic Chemical Shifts

MoleculesMolecules
COCH3CHO
CO2CH2CO
F2CH2CHCHO
CO(CH2)2O
OF2C3O2
HOFCH3NH2
NF3CH2N2
H2OCH3CN
H2O2CH3NC
HCNCH3NO2
N2CH3F
N2OCH2F2
N2O3CHF3
O3CF4
HFCOF2
NH3
CH4
C2H6
C2H4
CH2CCH2
C2H2
H2CO

Magnetisabilities

Molecules
HF
H2O
H2O2
H2
CH4
CO
N2
F2
O3
PN
NH3
HCN
C2H2
H2CO
N2O
CO2
SO2
BH