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AI for Chemical Spectra

Supporting information files for 'Orthovanadate-Induced Ion Pairing Enhances Carbonate/Bicarbonate...' doi:

This repository contains programs written in Python 3.7 which were used to visualize and find trends in the H-NMR and FTIR spectra of canola oil, palm oil, and their mixtures. This was used for an experiment for CHEM 133.02 LAB.

Browser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAssembly, validated against PySCF 2.11.0 across 108 systems with sub-microhartree accuracy.