# Are there any benchmark test sets for UV-vis absorption maxima?

In computational chemistry, I have come across many test sets which are used to benchmark a new method. For example, the G2 test set for thermochemical calculations (heats of formation). There is the SAMPL-1 set for hydration free energies. These sets usually have a diverse range of molecules/species of interest so that it is possible to check if the new method has a problem in modelling a particular class of molecules.

I am currently working on predicting UV-vis absoprtion band of organic molecules (i.e. the $$\lambda_{max}$$) with statistical learning. So I was wondering if there is a robust benchmark test set with UV-vis data (with experimental results) which I can use for my purpose. I haven't found much with google searches so far.

• Hopefully an answer will address possibilities/limitations to account for solvatochromism (batho/hypsochromic shift), too. (+1) Oct 18, 2021 at 11:35