Cross-solvation free energies w/ evaluator

Problem Statement

Experimental cross-solvation free energies are used as a metric to validate/calibrate the performance of force fields and a systematic study by Kashefolgheta et al. [1,2] includes an array of 25 x 25 curated experimental solvation energies of 25 solutes in each of the same 25 solvents, carefully chosen from low polarity to high polarity, thus providing a better test bed covering a wide range of intermolecular interactions, to properly gauge a force field’s performance.

Scope

Must have:

Nice to have:

Not in scope:

Timeline

Milestones and deadlines

Reference materials

1. https://doi.org/10.1021/acs.jctc.0c00688

2. https://doi.org/10.1039/d1cp00215e

3. https://doi.org/10.33774/chemrxiv-2021-jz3zq