12-dicholorobenzene

Hydration free energy: -1.114 +- 0.011 kT (-0.660 +- 0.006 kcal/mol)
Enthalpy of hydration: -1.914 +- 0.706 kT (-1.133 +- 0.418 kcal/mol)

Binding free energy :          -15.507 +- 0.794 kT (          -9.183 +- 0.470 kcal/mol)

DeltaG vacuum       :           -4.789 +- 0.009 kT
DeltaG solvent      :           -3.675 +- 0.005 kT
DeltaG complex      :            9.567 +- 0.794 kT
DeltaG restraint    :            2.265          kT

phenol

Hydration free energy: -10.222 +- 0.044 kT (-6.053 +- 0.026 kcal/mol)
Enthalpy of hydration: -10.791 +- 0.731 kT (-6.390 +- 0.433 kcal/mol)

Binding free energy :           -8.488 +- 0.217 kT (          -5.026 +- 0.129 kcal/mol)

DeltaG vacuum       :           27.434 +- 0.040 kT
DeltaG solvent      :           37.656 +- 0.017 kT
DeltaG complex      :           43.933 +- 0.216 kT
DeltaG restraint    :            2.211          kT

2-fluorobenzaldehyde

Hydration free energy: -12.698 +- 0.085 kT (-7.520 +- 0.051 kcal/mol)
Enthalpy of hydration: -13.453 +- 0.819 kT (-7.967 +- 0.485 kcal/mol)

Binding free energy :           -9.532 +- 0.168 kT (          -5.645 +- 0.100 kcal/mol)

DeltaG vacuum       :            5.440 +- 0.056 kT
DeltaG solvent      :           18.139 +- 0.064 kT
DeltaG complex      :           25.464 +- 0.156 kT
DeltaG restraint    :            2.206          kT

ethylbenzene

Hydration free energy: -0.871 +- 0.064 kT (-0.516 +- 0.038 kcal/mol)
Enthalpy of hydration: -1.699 +- 0.881 kT (-1.006 +- 0.522 kcal/mol)

Binding free energy :          -14.517 +- 0.535 kT (          -8.597 +- 0.317 kcal/mol)

DeltaG vacuum       :            1.810 +- 0.047 kT
DeltaG solvent      :            2.681 +- 0.044 kT
DeltaG complex      :           14.964 +- 0.533 kT
DeltaG restraint    :            2.235          kT

toluene

Hydration free energy: -1.528 +- 0.013 kT (-0.905 +- 0.008 kcal/mol)
Enthalpy of hydration: -2.016 +- 0.740 kT (-1.194 +- 0.438 kcal/mol)

Binding free energy :          -14.619 +- 0.408 kT (          -8.657 +- 0.242 kcal/mol)

DeltaG vacuum       :            2.648 +- 0.010 kT
DeltaG solvent      :            4.176 +- 0.007 kT
DeltaG complex      :           16.533 +- 0.408 kT
DeltaG restraint    :            2.262          kT

p-xylene

Hydration free energy: -0.523 +- 0.017 kT (-0.309 +- 0.010 kcal/mol)
Enthalpy of hydration: 0.217 +- 0.841 kT (0.128 +- 0.498 kcal/mol)

Binding free energy :          -15.087 +- 0.669 kT (          -8.934 +- 0.396 kcal/mol)

DeltaG vacuum       :            8.711 +- 0.012 kT
DeltaG solvent      :            9.233 +- 0.012 kT
DeltaG complex      :           22.130 +- 0.669 kT
DeltaG restraint    :            2.190          kT

1-methylpyrrole

NAN

12-dichlorbenzene

Hydration free energy: -1.114 +- 0.011 kT (-0.660 +- 0.006 kcal/mol)
Enthalpy of hydration: -1.914 +- 0.706 kT (-1.133 +- 0.418 kcal/mol)

Binding free energy :          -14.335 +- 0.366 kT (          -8.489 +- 0.217 kcal/mol)

DeltaG vacuum       :           -4.789 +- 0.009 kT
DeltaG solvent      :           -3.675 +- 0.005 kT
DeltaG complex      :            8.395 +- 0.366 kT
DeltaG restraint    :            2.265          kT