uESE is a simple, non-iterative COSMO-based method for evaluation of solvation free energies of molecules and ions for arbitrary solvents. It requires gas-phase CM5 atomic charges only. To obtain the solvation free energy, the COSMO electrostatic term is supplemented by an extra correction that describes the cavitation energy, van der Waals and specific interactions as well as the hydrogen bonds. This term depends on atomic parameters that were adjusted using a reference dataset.

The uESE solvation free energy can be calculated by the program uESE:

uESE.exe – Windows version

uESE.x – Linux version

which can be downloaded here free of charge. The uESE program can be called from the command line as follows:

uESE.exe input-file -solvent solvent

An example of an input file is available.

For converting a single-point Gaussian output to the CM5 charge input file a shell script can be employed. Note that you have need to run a single-point Gaussian job with the options scf=tight pop=Hirshfeld IOP(6/79=11) in order to get the CM5 charges in the output.

Once you use any results calculated by the uESE program, you should include the following citations:

1. S. F. Vyboishchikov, uESE program, Girona, 2021

2. S. F. Vyboishchikov, A. A. Voityuk, J. Comput. Chem., 2021, 42. DOI: 10.1002/jcc.26531

3. A. A. Voityuk, S. F. Vyboishchikov, Phys. Chem. Chem. Phys. 2020, 22, 14591–14598. DOI: 10.1039/d0cp02667k

4. A. A. Voityuk, S. F. Vyboishchikov, Phys. Chem. Chem. Phys., 2019, 21, 875–874. DOI: 10.1039/c9cp03010g

Questions related to the uESE method and program should be addressed to Sergei Vyboishchikov.

A semi-empirical version of the program based on PM7 charges is also available.