pcm

This option controls the polarized continuum model.

solvent

Value

7 real numbers

water

acetic acid

acetone

acetonitrile

acetophenone

aniline

anisole

benzaldehyde

benzene

benzonitrile

benzyl chloride

1-bromo-2-methylpropane

bromobenzene

bromoethane

bromoform

1-bromooctane

1-bromopentane

2-bromopropane

1-bromopropane

butanal

butanoic acid

1-butanol

2-butanol

butanone

butanonitrile

butyl acetate

butylamine

n-butylbenzene

sec-butylbenzene

tert-butylbenzene

carbon disulfide

carbon tetrachloride

chlorobenzene

sec-butyl chloride

chloroform

1-chlorohexane

1-chloropentane

1-chloropropane

o-chlorotoluene

m-cresol

o-cresol

cyclohexane

cyclohexanone

cyclopentane

cyclopentanol

cyclopentanone

cis-decalin

trans-decalin

decalin (cis/trans mixture)

n-decane

1-decanol

1,2-dibromoethane

dibromomethane

dibutyl ether

o-dichlorobenzene

1,2-dichloroethane

cis-dichloroethylene

trans-dichloroethylene

dichloromethane

diethyl ether

diethyl sulfide

diethylamine

diiodomethane

diisopropyl ether

dimethyl disulfide

dimethyl sulfoxide

n,n-dimethylacetamide

cis-1,2-dimethylcyclohexane

n,n-dimethylformamide

2,4-dimethylpentane

2,4-dimethylpyridine

2,6-dimethylpyridine

1,4-dioxane

diphenyl ether

dipropylamine

n-dodecane

1,2-ethanediol

ethanethiol

ethanol

ethyl acetate

ethyl formate

ethylbenzene

ethylphenyl ether

fluorobenzene

1-fluorooctane

formamide

formic acid

n-heptane

1-heptanol

2-heptanone

4-heptanone

n-hexadecane

n-hexane

hexanoic acid

1-hexanol

2-hexanone

1-hexene

1-hexyne

iodobenzene

1-iodobutane

iodoethane

1-iodohexadecane

iodomethane

1-iodopentane

1-iodopropane

isopropylbenzene

p-isopropyltoluene

mesitylene

methanol

2-methoxyethanol

methyl acetate

methyl benzoate

methyl butanoate

methyl formate

4-methyl-2-pentanone

methyl propanoate

2-methyl-1-propanol

2-methyl-2-propanol

n-methylaniline

methylcyclohexane

n-methylformamide (e/z mixture)

2-methylpentane

2-methylpyridine

3-methylpyridine

4-methylpyridine

nitrobenzene

nitroethane

nitromethane

1-nitropropane

2-nitropropane

o-nitrotoluene

n-nonane

1-nonanol

5-nonanone

n-octane

1-octanol

2-octanone

n-pentadecane

pentanal

n-pentane

pentanoic acid

1-pentanol

2-pentanone

3-pentanone

1-pentene

e-2-pentene

pentyl acetate

pentylamine

perfluorobenzene

phenylmethanol

propanal

propanoic acid

1-propanol

2-propanol

propanonitrile

2-propen-1-ol

propyl acetate

propylamine

pyridine

tetrachloroethene

tetrahydrofuran

tetrahydrothiophene-s,s-dioxide

tetralin

thiophene

thiophenol

toluene

tributyl phosphate

1,1,1-trichloroethane

1,1,2-trichloroethane

trichloroethene

triethylamine

2,2,2-trifluoroethanol

1,2,4-trimethylbenzene

2,2,4-trimethylpentane

n-undecane

m-xylene

o-xylene

p-xylene

xylene (mixture)

1,1-dichloroethane

1-iodopentene

1-pentyne

2-chlorobutane

benzyl alcohol

Default

None

The solvent name. It can be one of the string given in the table above, or 7 real numbers, which are: dielectric_constant refraction_index Abraham_alpha Abraham_beta abomaticity halogenicity macro_surface_tension.