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Benchmark Assessment Repository: Electric 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]

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

COMPLETE SETS (COMPRESSED FILES)
Isotropic Electric PolarisabilitiesZIPTAR.GZ
Electric Multipole MomentsZIPTAR.GZ
Electric HyperpolarisabilitiesZIPTAR.GZ
INDIVIDUAL FILES
Isotropic Electric PolarisabilitiesElectric Multipole MomentsElectric Hyperpolarisabilities

Isotropic Electric Polarisabilities

Molecules
HF
H2O
N2
CO
F2
NH3
CO2
CH4
C2H4
PH3
H2S
SO2
HCl
Cl2

Electric Multipole Moments

Molecules
CO
H2O
H2S
HCl
HF
LiH
LiF
NH3
PH3
SO2
H2S
SO2
C2H4
CO2
CS2
H2
N2

Electric Hyperpolarisabilities – Calculated numerically by applying Positive/Negative Electric Fields

Positive FieldNegative Field
HFHF
H2OH2O
H2SH2S
COCO
H2COH2CO
CH3FCH3F
CH3CNCH3CN
NH3NH3