| SOLVENT block/namelist for solvent parameters |
|
In principle, if the name of the solvent is one of the tabulated ones, all one would have to
specify is SOLNAM. Then all parameters (like Polarizability, Mass, Density, Dielectric Constant)
will be taken from tabulated values.
|
| Parameter |
Description |
Default value |
| SOLNAM |
Name of solvent. Options:
- 1,2-DIMETHOXYETHANE
- 1,4-DIOXAN
- 2-METHOXYETHANOL
- ACETIC ACID
- ACETONE
- ACETONITRIL
- ACETOPHENON
- BENZENE
- CARBON DISULPHIDE
- CARBON TETRACHLORIDE
- CHLOROFORM
- CYCLOHEXANE
- DICHLOROMETHANE
- DIETHYL ETHER
- DIMETHYL ACETAMIDE
- DIMETHYL FORMAMIDE
- DIMETHYL SULPHOXIDE
- DMSO
- ETHANOL
- ETHYL ACETATE
- ETHYLENE GLYCOL
- FORMAMIDE
- HEXANE
- ISOPROPANOL
- METHANOL
- N-HEXANE
- N-METHYLFORMAMIDE
- N-METHYLACETAMIDE
- NITROBENZENE
- NITROMETHANE
- PROPANOL
- PYRIDINE
- T-BUTANOL
- TETRAHYDROFURAN
- VACUUM
- WATER
|
X |
| ALFSOLV |
Molecular polarizability of the solvent (a.u.) |
9.67 (Water) |
| FREEVOL |
Free volume ratio |
0.5236 |
| RADSOLV |
Molecular radius of solvent (Bohrs ; spherical from macroscopic density) |
3.64 (Water) |
| SOLVDENS |
Macroscopic density of solvent (kg/l) |
0.9982 (Water) |
| SOLVMASS |
Molecular mass of solvent (amu) |
18.015 (Water) |
