Exploring molecular thermochemistry with SHERMO and atomistica.online

Thanks to the SHERMO program created by Prof. Tian Lu, users can calculate various thermodynamic properties of molecules using output files created by several popular modeling packages such as Gaussian, ORCA, GAMESS-US, NWChem or CP2K.

The new tool of atomistica.online combines a simple and intuitive graphical user interface (GUI) and SHERMO program. You can use our new tool to upload your output file, set up and run SHERMO calculations. With this new tool, you run everything within a web browser, so installing or maintaining anything is unnecessary. All tools of atomistica.online molecular modeling platform are free.

In scientific publications, it is very popular to graphically present the temperature dependence of some of the thermodynamic properties. This video presents how you can obtain this Figure and thus easily enrich your computational study.

Visit atomistica.online at https://atomistica.online

If you use the Online SHERMO calculator, be sure to cite:

Prof. Lu’s paper about the SHERMO program:
https://doi.org/10.1016/j.comptc.2021...

and our paper about atomistica.online:
https://doi.org/10.1080/08927022.2022...