Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


defines solvent

Ahmad Mashhadi
ahmad_1865@yahoo.com


Iím going to optimize a molecule structure in 30 different solvents. Itís very important to achieve the most different structure. Please help to know how I can find the 8 numerical values to specify my solvent:

RSOLV = the solvent radius, in units Angstrom
EPS = the dielectric constant
EPSINF = the dielectric constant at infinite frequency.
TCE = the thermal expansion coefficient, in units 1/K
VMOL = the molar volume, in units ml/mole
STEN = the surface tension, in units dyne/cm
DSTEN = the thermal coefficient of log(STEN)
CMF = the cavity microscopic coefficient

And here is list of my solvent name:

Cyclohexane
Hexane (n-Hexane)
Heptane
Triethylamine
Tetrachloromethane
Toluene
Benzene
Diethyl ether
m-Xylene
1,4-Dioxane
Bromobenzene
Chlorobenzene
Tetrahydrofurane
Ethyl acetate
Chloroform
Pyridine
Dichloromethane
Nitrobenzene
1,2-Dichloroethane
Butan-2-one
Benzonitrile
Acetone
N,N-Dimethylacetamide
N,N-Dimethylformamide
Dimethyl sulfoxide
Acetonitrile
Nitromethane
Propan-2-ol
Benzyl alcohol
Ethanol
Methanol
Formamide

[ This message was edited on Fri Jun 18 '10 at 5:43pm by the author ]


[ Previous ] [ Next ] [ Index ]           Fri Jun 18 '10 5:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 939 times