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COMPAS-3: a dataset of <i>peri</i> -condensed polybenzenoid hydrocarbons

Alexandra Wahab, Renana Gershoni‐Poranne

Physical Chemistry Chemical Physics · 2024 · 18 citations · 71 references

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Abstract

A new dataset of peri -condensed polybenzenoids reveals discrepancies between xTB and DFT calculations and provides new insights into structure–property relationships.

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