Solvation Models

Solvation models are used to calculate interactions between solute and solvent, generally categorized into implicit solvent models (continuous medium models) and explicit solvent models. In BDF, for continuous solvent models, options include IEFPCM, SS(V)PE, CPCM, COSMO, ddCOSMO (domain-decomposition COSMO solvation model), and SMD. For explicit solvent models, the QM/MM method is employed, computed using the pDynamo2.0 program package.

Functionalities supported by BDF solvation models:

PCMs

Ground state

Excited state

Single-point

Gradient

Hessian

Single-point

Gradient

COSMO

√

√

√

√

√

CPCM

√

√

√

√

√

SS(V)PE

√

√

√

√

√

IEFPCM

√

√

√

√

√

SMD

√

√

√

√

√

Solvent Type Setting

Add the solvent keyword in the SCF module to enable solvation effect calculations. The solvent type (e.g., water) should be specified on the next line. Example input for formaldehyde in aqueous solution:

$COMPASS
Title
  ch2o Molecule test run
Basis
  6-31g
Geometry
  C    0.00000000    0.00000000   -0.54200000
  O    0.00000000    0.00000000    0.67700000
  H    0.00000000    0.93500000   -1.08200000
  H    0.00000000   -0.93500000   -1.08200000
END geometry
nosymm
unit
 ang
$END

$xuanyuan
$END

$SCF
rks
dft
  b3lyp
solvent   #Solvation calculation switch
  water    #Specify solvent
grid
  medium
$END

Solvent types can be specified using names or aliases from BDF Supported Solvents List. For solvents not listed, input the dielectric constant:

solvent
  user   #User-specified
dielectric
  78.3553   #Input dielectric constant

Solvent Model Setting

Continuous medium models treat the solvent as a polarizable continuous medium with a specific dielectric constant. BDF currently supports ddCOSMO, COSMO, CPCM, IEFPCM, SS(V)PE, and SMD models. Keywords: ddcosmo, cosmo, cpcm, iefpcm, ssvpe, smd. Input example:

solvent
  water
solmodel
  IEFPCM   #Solvent model

For COSMO and CPCM, use cosmoFactorK to specify the dielectric screening factor \(f_\epsilon=\frac{\epsilon-1}{\epsilon+k}\). Default: k=0.5 for COSMO, k=0 for CPCM.

cosmoFactorK
  0.5

For SMD, manually specify parameters:

refractiveIndex # Refractive index
  1.43
HBondAcidity # Abraham hydrogen bond acidity
  0.229
HBondBasicity # Abraham hydrogen bond basicity
  0.265
SurfaceTensionAtInterface # Surface tension
  61.24
CarbonAromaticity # Aromaticity
  0.12
ElectronegativeHalogenicity # Halogenicity
  0.24

Note

Using the SMD model disables calculation of non-electrostatic component of solvation free energy, replacing it with SMx series \(\Delta G_{CDS}\).

Cavity Customization

Cavity shape significantly impacts solvation energy. Common cavity types: vdW (van der Waals surface), SES (solvent-excluded surface), SAS (solvent-accessible surface).

BDF defaults to vdW cavity using 1.1× UFF radii. Customize cavity shape for COSMO/CPCM/IEFPCM/SS(V)PE/SMD using:

cavity # Cavity surface generation method
  swig # swig | switching | ses | sphere (default: swig)
uatm # United atom topology method
  false # false | true (default: false)
radiusType
  UFF # UFF | Bondi (default: UFF)
vdWScale
  1.1 # Default: 1.1 (1.1× RadiusType radius)
radii
  1=1.4430 2=1.7500 # Set radius of atom 1 to 1.4430Å, atom 2 to 1.7500Å
  # No spaces around "="; max 128 characters/line; multiple lines allowed
radii
  H=1.4430 O=1.7500 # Set H radius to 1.4430Å, O to 1.7500Å (mix with above)
acidHRadius # Acidic H radius (Å)
  1.2

Cavity Methods: - switching: Smoothing function for vdW surface grid weights - swig: Switching/Gaussian (additional Gaussian smoothing) - sphere: Spherical cavity enclosing molecule

uatm merges H atoms into heavy atoms for cavity formation.

Control grid density with cavityNGrid or cavityPrecision:

cavityNGrid # Max tesserae per atom (adjusted to nearest Lebedev grid)
  302 # Default: 302

# OR

cavityPrecision
  medium # ultraCoarse | coarse | medium | fine | ultraFine (default: medium)

Ground State Solvation Energy Calculation

Typically requires only solvent and solmodel in SCF module. Example for formaldehyde with SMD model:

$COMPASS
Title
  ch2o Molecule test run
Basis
  6-31g
Geometry
  C    0.00000000    0.00000000   -0.54200000
  O    0.00000000    0.00000000    0.67700000
  H    0.00000000    0.93500000   -1.08200000
  H    0.00000000   -0.93500000   -1.08200000
END geometry
$END

$xuanyuan
$END

$SCF
rks
dft
  gb3lyp
solvent   #Solvation switch
  water    #Solvent
solmodel  #Solvation model
  smd
$END

Note

Use cosmosave to export cavity volume/surface area, tesserae coordinates/charges/areas to .cosmo files. Convert to Gaussian format using $BDFHOME/sbin/conv2gaucosmo.py.

Non-Electrostatic Solvation Energy Calculation

Solvation free energy = Electrostatic (PCM) + Non-electrostatic (\(\Delta G_{cav}\) + \(\Delta G_{dis-rep}\)). Cavitation energy (work to form cavity) uses scaled particle theory (Pierotti-Claverie). Dispersion-repulsion uses pairwise potentials.

Non-electrostatic terms are disabled by default. Enable with:

nonels
  dis rep cav # Dispersion | Repulsion | Cavitation
solventAtoms # Solvent atom counts (molecular formula)
  H2O1 # Default: H2O1 ("1" required to avoid ambiguity)
solventRho # Solvent number density (molecules/ų)
  0.03333
solventRadius # Solvent molecular radius (Å)
  1.385

Note

For cav: Manual solventRho/solventRadius required for non-water solvents. For dis/rep: Manual solventRho/solventAtoms required for non-water solvents.

Common Solvent Radii:

Solvent | Water | Tetrahydrofuran | Cyclohexane | Methanol | Ethanol | Tetrachloromethane |

|----------------------|——-|-----------------|————-|----------|———|---------------------| | Radius (Å) | 1.385 | 2.900 | 2.815 | 1.855 | 2.180 | 2.685 |

Customize radii for dispersion-repulsion/cavitation:

solventAtomicSASRadii # SAS radii for dispersion-repulsion (solvent atoms)
  H=1.20 O=1.50
radiiForCavEnergy # Radii for cavitation energy (solute)
  H=1.4430 O=1.7500 # Same syntax as ``radii``
acidHRadiusForCavEnergy # Acidic H radius for cavitation (Å)
  1.2

Introduction to Nonequilibrium Solvation Theory

Excited-state solvation requires nonequilibrium treatment due to rapid vertical absorption/emission processes. Solvent polarization has: - Fast (electronic) component - Slow (orientational) component

Traditional theories overestimate solvent reorganization energy. BDF implements new theory by Prof. Xiangyuan Li (Int. J. Quantum Chem. 2015, 115(11): 700-721) for state-specific calculations.

Excited State Solvation Effect Calculation

Implicit models handle excited states via: - Linear Response (LR) - State-Specific (SS)

### Vertical Absorption Calculation

Linear Response example:

$COMPASS
Title
  ch2o Molecule test run
Basis
  6-31g
Geometry
  C    0.00000000    0.00000000   -0.54200000
  O    0.00000000    0.00000000    0.67700000
  H    0.00000000    0.93500000   -1.08200000
  H    0.00000000    -0.9350000  -1.08200000
END geometry
nosymm
unit
 ang
$END

$xuanyuan
$END

$SCF
rks
dft
  b3lyp
grid
  medium
solvent
  user      # User-specified
dielectric
  78.3553   # Dielectric constant
opticalDielectric
  1.7778    # Optical dielectric constant
solmodel
  iefpcm
$END

$TDDFT
iroot
  8
solneqlr   # Enable nonequilibrium solvation (LR)
$END

Note

User-specified solvents require opticalDielectric (see BDF Supported Solvents List).

Perturbative State-Specific (ptSS) example:

$COMPASS
Title
  SS-PCM of S-trans-acrolein Molecule
Basis
  cc-PVDZ
Geometry
  C                  0.55794100   -0.45384200   -0.00001300
  H                  0.44564200   -1.53846100   -0.00002900
  C                 -0.66970500    0.34745600   -0.00001300
  H                 -0.50375600    1.44863100   -0.00005100
  C                  1.75266800    0.14414300    0.00001100
  H                  2.68187400   -0.42304000    0.00001600
  H                  1.83151500    1.23273300    0.00002700
  O                 -1.78758800   -0.11830000    0.00001600
END geometry
$END

$xuanyuan
$END

$SCF
rks
dft
  PBE0
solvent
  water
solmodel
  iefpcm
$END

$TDDFT
iroot
  5
istore
  1
$END

$resp
nfiles
  1
method
  2
iroot
  1 2 3
geom
norder
  0
solneqss   # State-specific nonequilibrium
$end

Output snippet:

 -Energy correction based on constrant equilibrium theory with relaxed density
*State   1  ->  0
Corrected vertical absorption energy               =    3.6935 eV
Nonequilibrium solvation free energy               =   -0.0700 eV
Equilibrium solvation free energy                  =   -0.1744 eV

Among them, Corrected vertical absorption energy refers to the excitation energy correction calculated by using the new theory of non-equilibrium solvation developed by Prof. Xiangyuan Li’s group.

In the above example, the vertical absorption energy is \(3.69eV\).

BDF currently also supports the calculation of corrected linear response (cLR), and the following is an input file for calculating the non-equilibrium solvation effect of acrolein molecules in the excited state using cLR:

$COMPASS
Title
  cLR-PCM of S-trans-acrolein Molecule
Basis
  cc-PVDZ
Geometry
  C                  0.55794100   -0.45384200   -0.00001300
  H                  0.44564200   -1.53846100   -0.00002900
  C                 -0.66970500    0.34745600   -0.00001300
  H                 -0.50375600    1.44863100   -0.00005100
  C                  1.75266800    0.14414300    0.00001100
  H                  2.68187400   -0.42304000    0.00001600
  H                  1.83151500    1.23273300    0.00002700
  O                 -1.78758800   -0.11830000    0.00001600
END geometry
$END

$xuanyuan
$END

$SCF
rks
dft
  PBE0
solvent
  water
solmodel
  iefpcm
$END

$TDDFT
iroot
  5
istore
  1
$END

$TDDFT
iroot
  5
istore
  1
solneqlr
$END

$resp
nfiles
  1
method
  2
iroot
  1
geom
norder
  0
solneqlr
solneqss
$end

Locate the output from the first TDDFT section and the cLR output from the resp module:

No.     1    w=      3.7475 eV     -191.566549 a.u.  f=    0.0001   D<Pab>= 0.0000   Ova= 0.4683
    CV(0):    A(  15 )->   A(  16 )  c_i:  0.9871  Per: 97.4%  IPA:     5.808 eV  Oai: 0.4688
    CV(0):    A(  15 )->   A(  17 )  c_i:  0.1496  Per:  2.2%  IPA:     9.144 eV  Oai: 0.4392

...

Excitation energy correction(cLR)                  =   -0.0377 eV

The cLR excitation energy is calculated as: \(3.7475 - 0.0377 = 3.7098\text{eV}\).

### Excited State Geometry Optimization

During geometry optimization, solvent has sufficient time to respond, so equilibrium solvation should be considered. Use the soleqlr keyword in both tddft and resp modules to enable equilibrium solvation effects. Other input/output details are similar to the TDDFT geometry optimization section and won’t be repeated here.

Phenol molecule example with solvation effects:

$COMPASS
Geometry
  C                 -1.15617700   -1.20786100    0.00501300
  C                 -1.85718200    0.00000000    0.01667700
  C                 -1.15617700    1.20786100    0.00501300
  C                  0.23962700    1.21165300   -0.01258600
  C                  0.93461900    0.00000000   -0.01633400
  C                  0.23962700   -1.21165300   -0.01258600
  H                 -1.69626800   -2.15127300    0.00745900
  H                 -2.94368500    0.00000000    0.02907200
  H                 -1.69626800    2.15127300    0.00745900
  H                  0.80143900    2.14104700   -0.03186000
  H                  0.80143900   -2.14104700   -0.03186000
  O                  2.32295900    0.00000000   -0.08796400
  H                  2.68364400    0.00000000    0.81225800
End geometry
basis
  6-31G
$END

$bdfopt
solver
  1
$end

$XUANYUAN
$END

$SCF
DFT
  gb3lyp
rks
solModel
  iefpcm
solvent
  water
$END

$TDDFT
iroot
  5
istore
  1
soleqlr
$END

$resp
geom
soleqlr
method
  2
nfiles
  1
iroot
  1
$end

Vertical Emission Calculation

In the equilibrium geometry of the excited state, the equilibrium solvation effect of ptSS or cLR is calculated, and the corresponding solvent slow polarization charge is saved. The keyword ‘’emit’’ was added to the SCF module to calculate the non-equilibrium ground state energy. Taking the acrolein molecule as an example, ptSS is used to calculate the excited state, and the corresponding input file is as follows:

$COMPASS
Geometry
  C       -1.810472    0.158959    0.000002
  H       -1.949516    1.241815    0.000018
  H       -2.698562   -0.472615   -0.000042
  C       -0.549925   -0.413873    0.000029
  H       -0.443723   -1.502963   -0.000000
  C        0.644085    0.314498    0.000060
  H        0.618815    1.429158   -0.000047
  O        1.862127   -0.113145   -0.000086
End geometry
basis
  cc-PVDZ
$END

$XUANYUAN
$END

$SCF
DFT
  PBE0
rks
solModel
  iefpcm
solvent
  water
$END

$TDDFT
iroot
  5
istore
  1
#soleqlr
$END

$resp
nfiles
  1
method
  2
iroot
  1
geom
norder
  0
#soleqlr
soleqss
$end

$SCF
DFT
  PBE0
rks
solModel
  iefpcm
solvent
  water
emit
$END

Care needs to be taken to specify ‘’soleqss’’ to calculate the equilibrium solvation effect. The output in the file is:

-Energy correction based on constrant equilibrium theory
*State   1  ->  0
Corrected vertical emission energy                 =    2.8118 eV
Nonequilibrium solvation free energy               =   -0.0964 eV
Equilibrium solvation free energy                  =   -0.1145 eV

The “Corrected vertical emission energy” represents the emission energy correction using Prof. Li’s theory. In this example, vertical emission energy is \(2.81eV\).

When using the cLR calculation, you need to find the output of the first TDDFT in the file, and the cLR output in the resp module, and add it to the difference between the E_tot two scfs to get the final vertical emission energy.

A combination of explicit and implicit solvents was used to calculate the aroused solvation effect

The excited solvation effect can be calculated using a combination of explicit and implicit solvents. In the case of aqueous solutions, it is possible to diffuse to the HOMO and LUMO orbitals of the solute molecules The first hydrate layer, so the water molecules of the first hydrate can be included in the TDDFT calculation area when performing the excited state calculation, while the rest is treated with implicit solvents.

Take sinapic acid, for example. To determine the first hydrate layer of solute molecules, the Amber procedure can be used to perform molecular dynamics simulations by placing the sinapic acid molecules in small water boxes. After the system is equilibrated, the distribution of water molecules around the solute molecules can be analyzed to determine the first hydration layer. Of course, it is also possible to select a multi-frame structure for calculation and then average it.

Hydrate molecule selection can be done using the VMD program. Assuming the input is a pdb file, the first hydrate molecule can be selected in the command line and saved as a pdb file. The command is as follows:

 atomselect top  "same resid as (within 3.5  of not water)"   # Select the first hydrate layer
atomselect0 writepdb sa.pdb                     #The solute molecule and the first hydrate layer are stored in a PDB file

In the example above, all water molecules within 3.5 angstroms of the solute molecule are selected, and as long as one of the three atoms of the water molecule is within the truncated range, the entire molecule is selected. The selection result is shown in the figure:

../_images/SAtddft.jpg

According to the coordinate information in the sa.pdb file, the TDDFT is calculated, and the input file is as follows:

$COMPASS
Title
 SA Molecule test run
Basis
 6-31g
Geometry
C          14.983  14.539   6.274
C          14.515  14.183   7.629
C          13.251  14.233   8.118
C          12.774  13.868   9.480
C          11.429  14.087   9.838
C          10.961  13.725  11.118
O           9.666  13.973  11.525
C           8.553  14.050  10.621
C          11.836  13.125  12.041
O          11.364  12.722  13.262
C          13.184  12.919  11.700
O          14.021  12.342  12.636
C          15.284  11.744  12.293
C          13.648  13.297  10.427
O          14.270  14.853   5.341
O          16.307  14.468   6.130
H          15.310  13.847   8.286
H          12.474  14.613   7.454
H          10.754  14.550   9.127
H           7.627  14.202  11.188
H           8.673  14.888   9.924
H           8.457  13.118  10.054
H          10.366  12.712  13.206
H          15.725  11.272  13.177
H          15.144  10.973  11.525
H          15.985  12.500  11.922
H          14.687  13.129  10.174
H          16.438  14.756   5.181
O          18.736   9.803  12.472
H          18.779  10.597  11.888
H          19.417  10.074  13.139
O          18.022  14.021   8.274
H          17.547  14.250   7.452
H          18.614  13.310   7.941
O           8.888  16.439   7.042
H           9.682  16.973   6.797
H           8.217  17.162   7.048
O           4.019  14.176  11.140
H           4.032  13.572  10.360
H           4.752  14.783  10.885
O          16.970   8.986  14.331
H          17.578   9.273  13.606
H          17.497   8.225  14.676
O           8.133  17.541  10.454
H           8.419  17.716  11.386
H           8.936  17.880   9.990
O           8.639  12.198  13.660
H           7.777  11.857  13.323
H           8.413  13.155  13.731
O          13.766  11.972   4.742
H          13.858  12.934   4.618
H          13.712  11.679   3.799
O          10.264  16.103  14.305
H           9.444  15.605  14.054
H          10.527  15.554  15.084
O          13.269  16.802   3.701
H          13.513  16.077   4.325
H          14.141  17.264   3.657
O          13.286  14.138  14.908
H          13.185  14.974  14.393
H          13.003  13.492  14.228
O          16.694  11.449  15.608
H          15.780  11.262  15.969
H          16.838  10.579  15.161
O           7.858  14.828  14.050
H           7.208  15.473  13.691
H           7.322  14.462  14.795
O          15.961  17.544   3.706
H          16.342  16.631   3.627
H          16.502  17.866   4.462
O          10.940  14.245  16.302
H          10.828  13.277  16.477
H          11.870  14.226  15.967
O          12.686  10.250  14.079
H          11.731  10.151  14.318
H          12.629  11.070  13.541
O           9.429  11.239   8.483
H           8.927  10.817   7.750
H           9.237  12.182   8.295
O          17.151  15.141   3.699
H          17.124  14.305   3.168
H          18.133  15.245   3.766
O          17.065  10.633   9.634
H          16.918  10.557   8.674
H          17.024   9.698   9.909
O          17.536  14.457  10.874
H          18.014  13.627  11.089
H          17.683  14.460   9.890
O           5.836  16.609  13.299
H           4.877  16.500  13.549
H           5.760  16.376  12.342
O          19.014  12.008  10.822
H          18.249  11.634  10.308
H          19.749  11.655  10.256
O          15.861  14.137  15.750
H          14.900  13.990  15.574
H          16.185  13.214  15.645
O          11.084   9.639  10.009
H          11.641   9.480   9.213
H          10.452  10.296   9.627
O          14.234  10.787  16.235
H          13.668  10.623  15.444
H          13.663  10.376  16.925
O          14.488   8.506  13.105
H          13.870   9.136  13.550
H          15.301   8.683  13.628
O          14.899  17.658   9.746
H          15.674  18.005   9.236
H          15.210  16.754   9.926
O           8.725  13.791   7.422
H           9.237  13.488   6.631
H           8.845  14.770   7.309
O          10.084  10.156  14.803
H           9.498  10.821  14.366
H          10.215  10.613  15.669
O           5.806  16.161  10.582
H           5.389  16.831   9.993
H           6.747  16.470  10.509
O           6.028  13.931   7.206
H           5.971  14.900   7.257
H           6.999  13.804   7.336
O          17.072  12.787   2.438
H          16.281  12.594   1.885
H          17.062  11.978   3.013
END geometry
nosymm
mpec+cosx
$END

$xuanyuan
$end

$SCF
rks
dft
 b3lyp
solvent
 water
grid
 medium
$END

# input for tddft
$tddft
iroot    # Calculate 1 root for each irrep. By default, 10 roots are calculated
  1      # for each irrep
memjkop  # maxium memeory for Coulomb and Exchange operator. 1024 MW (Mega Words)
  1024
$end

A list of solvent types supported in BDF

Name

Short Name

\({\epsilon}\)

\({\epsilon_{opt}}\)

water

H2O

78.3553

1.7764

acetic acid

ACETACID

6.2528

1.8824

acetone

ACETONE

20.4930

1.8463

acetonitrile

ACETNTRL

35.6880

1.8069

acetophenone

ACETPHEN

17.4400

2.3630

aniline

ANILINE

6.8882

2.5163

anisole

ANISOLE

4.2247

2.3025

benzaldehyde

BENZALDH

18.2200

2.3910

benzene

BENZENE

2.2706

2.2533

benzonitrile

BENZNTRL

25.5920

2.3375

benzyl chloride

BENZYLCL

6.7175

2.3688

1-bromo-2-methylpropane

BRISOBUT

7.7792

2.0587

bromobenzene

BRBENZEN

5.3954

2.4327

bromoethane

BRETHANE

9.0100

2.0275

bromoform

BROMFORM

4.2488

2.5616

1-bromooctane

BROCTANE

5.0244

2.1095

1-bromopentane

BRPENTAN

6.2690

2.0872

2-bromopropane

BRPROPA2

9.3610

2.0309

1-bromopropane

BRPROPAN

8.0496

2.0572

butanal

BUTANAL

13.4500

1.9163

butanoic acid

BUTACID

2.9931

1.9544

1-butanol

BUTANOL

17.3320

1.9580

2-butanol

BUTANOL2

15.9440

1.9538

butanone

BUTANONE

18.2460

1.9011

butanonitrile

BUTANTRL

24.2910

1.9160

butyl acetate

BUTILE

4.9941

1.9435

butylamine

NBA

4.6178

1.9687

n-butylbenzene

NBUTBENZ

2.3600

2.2195

sec-butylbenzene

SBUTBENZ

2.3446

2.2186

tert-butylbenzene

TBUTBENZ

2.3447

2.2282

carbon disulfide

CS2

2.6105

2.6631

carbon tetrachloride

CARBNTET

2.2280

2.1319

chlorobenzene

CLBENZEN

5.6968

2.3229

sec-butyl chloride

SECBUTCL

8.3930

1.9519

chloroform

CHCL3

4.7113

2.0906

1-chlorohexane

CLHEXANE

5.9491

2.0161

1-chloropentane

CLPENTAN

6.5022

1.9957

1-chloropropane

CLPROPAN

8.3548

1.9263

o-chlorotoluene

OCLTOLUE

4.6331

2.3311

m-cresol

M-CRESOL

12.4400

2.3833

o-cresol

O-CRESOL

6.7600

2.3596

cyclohexane

CYCHEXAN

2.0165

2.0352

cyclohexanone

CYCHEXON

15.6190

2.1045

cyclopentane

CYCPENTN

1.9608

1.9782

cyclopentanol

CYCPNTOL

16.9890

2.1112

cyclopentanone

CYCPNTON

13.5800

2.0638

cis-decalin

DECLNCIS

2.2139

2.1934

trans-decalin

DECLNTRA

2.1781

2.1594

decalin (cis/trans mixture)

DECLNMIX

2.1960

2.1765

n-decane

DECANE

1.9846

1.9887

1-decanol

DECANOL

7.5305

2.0655

1,2-dibromoethane

EDB12

4.9313

2.3676

dibromomethane

DIBRMETN

7.2273

2.3778

dibutyl ether

BUTYLETH

3.0473

1.9578

o-dichlorobenzene

ODICLBNZ

9.9949

2.4072

1,2-dichloroethane

EDC12

10.1250

2.0874

cis-dichloroethylene

C12DCE

9.2000

2.0996

trans-dichloroethylene

T12DCE

2.1400

2.0892

dichloromethane

DCM

8.9300

2.0283

diethyl ether

ETHER

4.2400

1.8295

diethyl sulfide

ET2S

5.7230

2.0822

diethylamine

DIETAMIN

3.5766

1.9221

diiodomethane

MI

5.3200

3.0363

diisopropyl ether

DIPE

3.3800

1.8712

dimethyl disulfide

DMDS

9.6000

2.3375

dimethyl sulfoxide

DMSO

46.8260

2.0079

n,n-dimethylacetamide

DMA

37.7810

2.0678

cis-1,2-dimethylcyclohexane

CISDMCHX

2.0600

2.0621

n,n-dimethylformamide

DMF

37.2190

2.0463

2,4-dimethylpentane

DMEPEN24

1.8939

1.9085

2,4-dimethylpyridine

DMEPYR24

9.4176

2.2530

2,6-dimethylpyridine

DMEPYR26

7.1735

2.2359

1,4-dioxane

DIOXANE

2.2099

2.0232

diphenyl ether

PHOPH

3.7300

2.4923

dipropylamine

DPROAMIN

2.9112

1.9740

n-dodecane

DODECAN

2.0060

2.0209

1,2-ethanediol

MEG

40.2450

2.0501

ethanethiol

ETSH

6.6670

2.0478

ethanol

ETHANOL

24.8520

1.8526

ethyl acetate

ETOAC

5.9867

1.8832

ethyl formate

ETOME

8.3310

1.8493

ethylbenzene

EB

2.4339

2.2377

ethylphenyl ether

PHENETOL

4.1797

2.2729

fluorobenzene

C6H5F

5.4200

2.1562

1-fluorooctane

FOCTANE

3.8900

1.9418

formamide

FORMAMID

108.9400

2.0944

formic acid

FORMACID

51.1000

1.8807

n-heptane

HEPTANE

1.9113

1.9260

1-heptanol

HEPTANOL

11.3210

2.0303

2-heptanone

HEPTNON2

11.6580

1.9847

4-heptanone

HEPTNON4

12.2570

1.9794

n-hexadecane

HEXADECN

2.0402

2.0578

n-hexane

HEXANE

1.8819

1.8904

hexanoic acid

HEXNACID

2.6000

2.0059

1-hexanol

HEXANOL

12.5100

2.0102

2-hexanone

HEXANON2

14.1360

1.9620

1-hexene

HEXENE

2.0717

1.9146

1-hexyne

HEXYNE

2.6150

1.9569

iodobenzene

C6H5I

4.5470

2.6244

1-iodobutane

IOBUTANE

6.1730

2.2503

iodoethane

C2H5I

7.6177

2.2901

1-iodohexadecane

IOHEXDEC

3.5338

2.1922

iodomethane

CH3I

6.8650

2.3654

1-iodopentane

IOPENTAN

5.6973

2.2377

1-iodopropane

IOPROPAN

6.9626

2.2674

isopropylbenzene

CUMENE

2.3712

2.2246

p-isopropyltoluene

P-CYMENE

2.2322

2.2228

mesitylene

MESITYLN

2.2650

2.2482

methanol

METHANOL

32.6130

1.7657

2-methoxyethanol

EGME

17.2000

1.9667

methyl acetate

MEACETAT

6.8615

1.8534

methyl benzoate

MEBNZATE

6.7367

2.2995

methyl butanoate

MEBUTATE

5.5607

1.9260

methyl formate

MEFORMAT

8.8377

1.8045

4-methyl-2-pentanone

MIBK

12.8870

1.9494

methyl propanoate

MEPROPYL

6.0777

1.8975

2-methyl-1-propanol

ISOBUTOL

16.7770

1.9474

2-methyl-2-propanol

TERBUTOL

12.4700

1.9260

n-methylaniline

NMEANILN

5.9600

2.4599

methylcyclohexane

MECYCHEX

2.0240

2.0252

n-methylformamide (E/Z mixture)

NMFMIXTR

181.5600

2.0503

2-methylpentane

ISOHEXAN

1.8900

1.8810

2-methylpyridine

MEPYRID2

9.9533

2.2371

3-methylpyridine

MEPYRID3

11.6450

2.2620

4-methylpyridine

MEPYRID4

11.9570

2.2611

nitrobenzene

C6H5NO2

34.8090

2.4218

nitroethane

C2H5NO2

28.2900

1.9368

nitromethane

CH3NO2

36.5620

1.9091

1-nitropropane

NTRPROP1

23.7300

1.9650

2-nitropropane

NTRPROP2

25.6540

1.9444

o-nitrotoluene

ONTRTOLU

25.6690

2.3870

n-nonane

NONANE

1.9605

1.9751

1-nonanol

NONANOL

8.5991

2.0543

5-nonanone

NONANONE

10.6000

2.0150

n-octane

OCTANE

1.9406

1.9527

1-octanol

OCTANOL

9.8629

2.0435

2-octanone

OCTANON2

9.4678

2.0025

n-pentadecane

PENTDECN

2.0333

2.0492

pentanal

PENTANAL

10.0000

1.9444

n-pentane

NPENTANE

1.8371

1.8428

pentanoic acid

PENTACID

2.6924

1.9839

1-pentanol

PENTANOL

15.1300

1.9884

2-pentanone

PENTNON2

15.2000

1.9307

3-pentanone

PENTNON3

16.7800

1.9388

1-pentene

PENTENE

1.9905

1.8810

E-2-pentene

E2PENTEN

2.0510

1.9025

pentyl acetate

PENTACET

4.7297

1.9664

pentylamine

PENTAMIN

4.2010

2.0967

perfluorobenzene

PFB

2.0290

1.8981

phenylmethanol

BENZALCL

12.4570

2.3704

propanal

PROPANAL

18.5000

1.8594

propanoic acid

PROPACID

3.4400

1.9235

1-propanol

PROPANOL

20.5240

1.9182

2-propanol

PROPNOL2

19.2640

1.8978

propanonitrile

PROPNTRL

29.3240

1.8646

2-propen-1-ol

PROPENOL

19.0110

1.9980

propyl acetate

PROPACET

5.5205

1.9160

propylamine

PROPAMIN

4.9912

1.9238

pyridine

PYRIDINE

12.9780

2.2786

tetrachloroethene

C2CL4

2.2680

2.2659

tetrahydrofuran

THF

7.4257

1.9740

tetrahydrothiophene-s,s-dioxide

SULFOLAN

43.9620

2.2002

tetralin

TETRALIN

2.7710

2.3756

thiophene

THIOPHEN

2.7270

2.3375

thiophenol

PHSH

4.2728

2.5259

toluene

TOLUENE

2.3741

2.2383

tributyl phosphate

TBP

8.1781

2.0232

1,1,1-trichloroethane

TCA111

7.0826

2.0676

1,1,2-trichloroethane

TCA112

7.1937

2.1650

trichloroethene

TCE

3.4220

2.1824

triethylamine

ET3N

2.3832

1.9628

2,2,2-trifluoroethanol

TFE222

26.7260

1.6659

1,2,4-trimethylbenzene

TMBEN124

2.3653

2.2644

2,2,4-trimethylpentane

ISOCTANE

1.9358

1.9363

n-undecane

UNDECANE

1.9910

2.0730

m-xylene

M-XYLENE

2.3478

2.2416

o-xylene

O-XYLENE

2.5454

2.2665

p-xylene

P-XYLENE

2.2705

2.2374

xylene (mixture)

XYLENEMX

2.3879

2.2485

1,1-dichloroethane

10.1900

2.0880

1-iodopentene

5.7800

2.2350

1-pentyne

2.0600

1.9182

2-chlorobutane

8.3900

1.9656

benzyl alcohol

11.9200

2.3716

bromooctane

5.0200

2.1083

butyl ethanoate

5.0700

1.9432

butyl benzene

2.3600

2.2201

carbon tet

2.2300

2.1316

chlorotoluene

6.8500

2.3654

decalin

2.1900

2.1934

dimethylacetamide

DMAC

37.7800

2.0678

dimethylformamide

DMF

37.2200

2.0478

dimethylpyridine

7.1700

2.2350

dodecane

2.0100

2.0221

E-1,2-dichloroethene

2.1400

2.0880

ethyl ethanoate

6.0800

1.8824

ethyl methanoate

8.3300

1.8469

ethyl eneglycol

40.2500

2.0506

hexadecyl iodide

3.5300

2.1934

hexanoic

2.6000

2.0051

isobutanol

16.7800

1.9460

isopropyl ether

3.8800

1.8714

isopropyl toluene

2.2300

2.2231

methyl ethanoate

6.8600

1.8523

methyl methanoate

8.8400

1.8036

methyl phenyl ketone

17.4400

2.3624

methylformamide

181.5600

2.0506

hexadecane

2.0600

2.0592

methylaniline

5.9600

2.4649

pentane

1.8400

1.8414

pentadecane

2.0300

2.0478

pentyl ethanoate

4.7300

1.9656

phenyl ether

3.7300

2.4932

propyl ethanoate

5.5200

1.9155

pyrrolidine

8.0400

2.0822

sec-butanol

15.9400

1.9544

t-butanol

12.4700

1.9238

t-butylbenzene

2.3400

2.2290

tetrahyrothiophenedioxide

43.9600

2.1993

tribromomethane

4.2500

2.5632

trichloromethane

TCM

4.7100

2.0909

Z-1,2-dichloroethene

9.2000

2.0996

isoquinoline

11.0000

1.0100

quinoline

9.1600

1.0100

diethylether

4.2400

1.8295

dichloroethane

10.1250

2.0874

carbontetrachloride

2.2280

2.1319

heptane

1.9113

1.9260

dimethylsulfoxide

46.8260

2.0079

argon

1.4300

1.4300

krypton

1.5190

1.5190

xenon

1.7060

1.7060

n-octanol

9.8629

2.0435

aceticacid

6.2528

1.8824

a-chlorotoluene

6.7175

2.3688

benzylalcohol

12.4570

2.3704

butanoicacid

2.9931

1.9544

butylethanoate

4.9941

1.9435

carbondisulfide

2.6105

2.6631

decalin-mixture

2.1960

2.1106

dibutylether

3.0473

1.9578

diethylsulfide

5.7230

2.0822

diisopropylether

3.3800

1.8712

dimethyldisulfide

9.6000

2.3375

diphenylether

3.7300

2.4923

E-1,2-dichloroethene

2.1400

2.0892

E-2-pentene

2.0510

1.9025

ethylethanoate

5.9867

1.8832

ethylmethanoate

8.3310

1.8493

ethylphenylether

4.1797

2.2729

formicacid

51.1000

1.8807

hexanoicacid

2.6000

2.0059

methylbenzoate

6.7367

2.2995

methylbutanoate

5.5607

1.9260

methylethanoate

6.8615

1.8534

methylmethanoate

8.8377

1.8045

methylpropanoate

6.0777

1.8975

n-methylaniline

5.9600

2.4599

n-methylformamide-mixture

181.5600

2.0503

n,n-dimethylacetamide

37.7810

2.0678

n,n-dimethylformamide

37.2190

2.0463

pentanoicacid

2.6924

1.9839

pentylethanoate

4.7297

1.9664

propanoicacid

3.4400

1.9235

propylethanoate

5.5205

1.9160

tetrahydrothiophene-s,s-dioxide

43.9620

2.2002

tributylphosphate

8.1781

2.0232

xylene-mixture

2.3879

2.2485

Z-1,2-dichloroethene

9.2000

2.0996