I'm wondering if the value reported in "FINAL HEAT OF FORMATION" includes the contribution from "DIELECTRIC ENERGY".
The following experiment with an ion in implicit solvent vs vacuum suggests it does, but I'd like to confirm since it doesn't seem the documentation states that either way. Thanks!
Input1:
XYZ PM6-D3H4X 1SCF CHARGE=-1 EPS=78.5
Cl 0 1 0 1 0 1
Output1:
FINAL HEAT OF FORMATION = -140.54436 KCAL/MOL = -588.03762 KJ/MOL
DIELECTRIC ENERGY = -3.48258 EV
Input 2:
XYZ PM6-D3H4X 1SCF CHARGE=-1
Cl 0 1 0 1 0 1
Output 2:
FINAL HEAT OF FORMATION = -60.23417 KCAL/MOL = -252.01975 KJ/MOL
Dielectric energy = -3.48258 EV == -336.018 kJ/mol
Difference in heats of formation = -588.03762 - (-252.01975) kJ/mol == -336.01787 kJ/mol, this matches exactly, suggesting the dielectric energy is included
I'm wondering if the value reported in "FINAL HEAT OF FORMATION" includes the contribution from "DIELECTRIC ENERGY".
The following experiment with an ion in implicit solvent vs vacuum suggests it does, but I'd like to confirm since it doesn't seem the documentation states that either way. Thanks!
Input1:
Output1:
Input 2:
Output 2:
Dielectric energy = -3.48258 EV == -336.018 kJ/mol
Difference in heats of formation = -588.03762 - (-252.01975) kJ/mol == -336.01787 kJ/mol, this matches exactly, suggesting the dielectric energy is included