Dear colleagues,
We are trying to kick off a medium- to long-term quantum chemistry benchmark challenge. A first stage of this challenge will begin on the 1st of November 2016. All informations regarding this initiative can be found at the www.goebench.net website.
The challenge will have a double-blind character: The experimental results in test will not be available beforehand. Theoreticians and experimentalists alike will not be informed about the other groups’ data until the results are all jointly revealed. This will help in protecting the data and guaranteeing the independence of the results.
The systems considered in this challenge are the dimers of furan/methanol, 2-methylfuran/methanol and 2,5-dimethylfuran/methanol. The complex of methanol with 2,5-dimethylfuran provides a starting point. Our experiments indicate a slight preference for oxygen coordination (doi:10.1039/c6cp05413g). Rough DFT calculations (see the supplementary information) indicate a slight trend towards carbon (or pi) coordination of the methanol OH group with stepwise de-methylation of the furan scaffold.
This is an invitation to theory groups to use their own (or any other available) methods to investigate this trend. The goal is to present the best possible predictions for the energy difference (at 0K) between the two possible modes of binding.
Thank you for your interest,
the organisers (Ricardo Mata and Martin Suhm)
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Prof. Dr. Ricardo Mata
Georg-August-Universität Göttingen
Computational Chemistry and Biochemistry Group
Institut für Physikalische Chemie
http://www.cchembio.uni-goettingen.de
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