Data for "Comprehensive Evaluation of Strategies to Improve Machine Learning Predictions of Hole and Electron Reorganisation Energy in Organic Semiconductors"
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资源简介：
This dataset contains Simplified Molecular Input Line Entry Systems and reorganisation energies, in a comma separated file format which was created for the purposes of reorganisation energy prediction using machine learning. The reorganisation energy was calculated at the B3LYP/3-21G* level of theory using Gaussian 16.
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Zenodo创建时间：
2026-01-20
