Supporting Data: "Physics-Informed Descriptors Enable Machine Learning in Data-Sparse Chemical Systems"
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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.
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2025-12-10
