DFT+SMD (NOT PATCHED)
Total DFT energy = -248.287389178862
One electron energy = -742.074418840412
Coulomb energy = 323.492610306750
Exchange-Corr. energy = -35.884148628192
Nuclear repulsion energy = 205.894993671704
Numeric. integr. density = 42.000004739972
COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
internal energy in gas <Psi(g)|H|Psi(g)> = -248.2808746155
internal energy in solvent <Psi(s)|H|Psi(s)> = -248.2790851664
delta internal energy = 0.0017894490 ( 1.12 kcal/mol)
total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -248.2896667268
polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.0105815604 ( -6.64 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -248.2873891789
G(SMD-CDS) energy contribution = 0.0022775480 ( 1.43 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.0065145634 ( -4.09 kcal/mol)
DFT+SMD+D2(NOT PATCHED)
Total DFT energy = -248.293462707908
One electron energy = -742.074418829356
Coulomb energy = 323.492610294997
Exchange-Corr. energy = -35.884148627163
Nuclear repulsion energy = 205.894993671704
Dispersion correction = -0.006073528966
Numeric. integr. density = 42.000004740107
COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
internal energy in gas <Psi(g)|H|Psi(g)> = -248.2930216735
internal energy in solvent <Psi(s)|H|Psi(s)> = -248.2912322243
delta internal energy = 0.0017894491 ( 1.12 kcal/mol)
total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = -248.3018137848
polarization energy contribution <Psi(s)|V/2|Psi(s)> = -0.0105815605 ( -6.64 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -248.2995362369
G(SMD-CDS) energy contribution = 0.0022775480 ( 1.43 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.0065145634 ( -4.09 kcal/mol)
Very Best Regards!
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