Computational chemistry modeling results of nanoparticles series 332 (contain 3x3x2 unit cells of anatase).
Includes initial chemical structures, MOPAC input files, MOPAC ouput files and final chemical structures resultant from geometry optimizations. Also contains modeling of excited states and UV-vis absorption spectra using method configuration interaction singles (CIS) with different number of determinants.
Demonstrates low applicability of semiempirical method PM7 and better suitability of PM6 for modeling of this TiO2 phase.
The results include 327 files.
