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
.