The computational input and output files for the paper "Doubling the Power of DP4 for Computational Structure Elucidation"

Kristaps Ermanis,Jonathan M. Goodman,Keb Parkes,Tatiana Agback

The computational input and output files for the paper "Doubling the Power of DP4 for Computational Structure Elucidation"

2017

Kristaps Ermanis
Jonathan M. Goodman
Keb Parkes
Tatiana Agback

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.

Keywords:

Gaussian
Input/output
Electronic engineering
Theoretical computer science
Computer science
Computational science

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