Thermokinetic Dataset for "A Multi-Scale Computational Framework Predicting Frontal Ring-Opening Metathesis Polymerization from Monomer Structure"
Chua, Lauren; Singhal, Avni; Gomez-Bombarelli, Rafael;
Thermokinetic Dataset for "A Multi-Scale Computational Framework Predicting Frontal Ring-Opening Metathesis Polymerization from Monomer Structure"
This dataset includes the vibrational frequencies, total energies, and XYZ structures of all species used in this work, pre-printed here. Further detail can be found in the README.md. Chua, L. and Singhal, A. contributed equally to the creation of this dataset.