This script calculates the total energy, ethalpy. and free energy for a reaction using DMol3.

DMol3 initially computes total electronic energies, and subsequently computes thermodynamic corrections (H, S, G) at 298.15K
based on harmonic second derivatives.

In order to identify the reactants and products, the study table uses column headers "Reactants" and "Products." You can enter a reaction into each row of the study table, and use as many rows as you like. Each reaction is checked for mass balance - if products and reactants don't add up, then the script will skip that particular row and keep going.

The attached zip file contains the script, an example study table, and a completed example.

Minimum version: Materials Studio 4.2

Best regards,
George