Computational models for kaolinite nano-particles (Generations 1-3) and their comprehensive FTIR spectra

The dataset contains a large number of computational models and detailed spectral comparison, fitting, and deconvolution of a large set of FTIR data for crystalline and exfoliation kaolinite, nano-kaolinite and halloysite, nano-halloysite samples.
The G1.xyz, G2.xyz, and G3.xyz files contain the initial structures for the first three generations of nano-kaolinite molecules.
The compressed folder SVP-def2TZVP.zip contains the structural information relevant for comparing and contrasting the performance a double-zeta (SVP) and triple-zeta (TZVP) basis sets.
The edge_protonation.zip folder guides the reader through the stepwise evaluation of various edge protonation models and shows the final converged results.
The full_optimization.zip folder summarizes the stationary structure calculations at various levels of theory carried out for the G2 model.