I have some molecular pairs that formed deep eutectic solvents (DES) and others that did not. I want to be able to predict whether a molecular pair will form DES or not computationally. I found an article https://www.sciencedirect.com/science/article/abs/pii/S0167732221005912 saying that "The constant water activity lines positive or negative deviation from the Zdanovskii-Stokes-Robinson rule (semi ideal behavior) for the HBDs " distinguishes DES forming or non-forming molecular pairs.

Is there a way that I can predict that computationally?

Any help would be highly appreciated!

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