Predicted phototoxicities of carbon nano-material by quantum mechanical calculations

The data involves a prediction of phototoxicities of nano-materials. The prediction is based on the calculated triplet excited states of fullerenols and single-walled carbon nanotubes. The model used is one previously published using actual phototoxicities of polynuclear aromatic hydrocarbons and their calculated triplet excited states.

This dataset is associated with the following publication:
Betowski, D. Predicted phototoxicities of carbon nano-material by quantum mechanical calculations. Journal of Molecular Graphics and Modelling. Elsevier B.V., Amsterdam, NETHERLANDS, 75: 102-105, (2017).