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Conformational search and DFT calculation data investigating
effect of geometry quantity, quality and energy calculation
method on structure elucidation performance

K. Ermanis, K.E.B. Parkes, T. Agback and J. M. Goodman

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This dataset contains Macromodel conformational search input and
output files, Gaussian DFT and GIAO calculation input and output
files, as well as NMR description files for DP4 analysis.

The data is organised in 17 separate archives. Each archive contains
all the computational data for a certain molecular scaffold. So the
Artemisinin.zip contains all of the conformational searches and DFT
inputs and outputs run on this scaffold. For each compound there are
sets with geometries optimised at MMFF, HF, PM6, PM7, B3LYP and
M06-2X level. These are denoted with either no suffix for
MMFF or with *h, *s, *pm7, *d or *m suffixes, respectively.

For each geometry set, the energies and the NMR shifts were
calculated with either B3LYP, mPW1PW91 or M06-2X. These are denoted
with BF1, BF4 or BF7, respectively. For example,
ArtemisininCDCl3_BF4d folder contains Artemisinin calculation data,
where the geometries were optimised with B3LYP, and the energies
and NMR shifts were calculated with mPW1PW91.

Within each folder there are conformational search files and the
Gaussian DFT files. All of the DFT input and output files contain
'ginp' in their filenames. The remaining files are the conformational
search input and output files, and the NMR description files. NMR
description files have *NMR suffix.

All of the files can be opened in any text editor. The
conformational search output structures can be visualised in
Schrodinger Maestro. Gaussian output structures can be viewed in
GausView, Avogadro, jmol and in most other molecular viewers/editors.