Title of the dataset (unique from associated articles)
Computational models for kaolinite nano-particle (Generations 1-3) and comprehensive FTIR spectra

Creator (the person/people who collected the data)

Dr. Robert K. Szilagyi (corresponding author)
Montana State University

and

Dr. Erzsebet Horvath (corresponding author)
University of Pannonia


Attila Taborosi (computational models)
University of Pannonia

Balazs Zsirka (FTIR data and analysis)
University of Pannonia


Date last modified
March 11, 2018

Version, if applicable
1.0

Short description of the dataset:
The dataset contains a large number of computational models in XYZ molecular structure format 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 edges_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.

Citation and DOI for related publication(s), if applicable
TBD­­ - submitted for publication