Identifying systematic DFT errors in catalytic reactions†
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چکیده
منابع مشابه
The role of exchange in systematic DFT errors for some organic reactions.
Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.
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تاریخ انتشار 2018