6
$\begingroup$

What are the the options available for software to compute heat of formation ($\Delta_f H$) of a given compound in your own system? (Preferably at no cost, like GAMESS.)

$\endgroup$
1
  • 3
    $\begingroup$ I think GAMESS already has some composite methods like G3MP2 which can estimate heats of formation $\endgroup$
    – S R Maiti
    May 13, 2023 at 20:16

1 Answer 1

2
$\begingroup$

Gaussian and ORCA can calculate the heat as well as free energies of formation of a given system.

$\endgroup$
1
  • $\begingroup$ ORCA looks actually like a nice solution, easy to setup and run, and enthalpy can be computed as easy as this, but how to compute heat of formation? $\endgroup$
    – nightcod3r
    Jun 1, 2023 at 21:35

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .