Skip to content

Does heat of formation include dielectric energy? #233

@aizvorski

Description

@aizvorski

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

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type
    No fields configured for issues without a type.

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions