Supporting Data: "Bond Energy Descriptors Enable Machine Learning with Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling"

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Rafiq, Remsha, Zulueta, Barbaro, Zucco, Hannah, Suresh, Ramakrishna, Shoemaker, Jason, Call, Michael, Sheppard, Daylan, Cormack, Glenn, Keith, John, Veser, Götz
DOI: 10.5281/zenodo.17883052
Cited by: 0

Abstract

This directory contains Gaussian 16 output files for capping agents and MDI-capped adducts. Geometry optimizations were performed at the B3LYP-D3/6-31G*, B3LYP-D3/CBSB7, and G4MP2 levels of theory. HF/CBSB3 single-point energies accompany the B3LYP-D3/CBSB7 structures for MinPop orbital populations.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
10 March 2026
Document type
Dataset