The performance of exchange—correlation functionals in describing electron density parameters of saddle point structures along chemical reactions
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DOI: 10.1002/jcc.26985
Abstract: This work is focused on evaluating the performance of exchange‐correlation functionals from density functional theory in providing descriptor values derived from the electron density of saddle point structures (transition states) in chemical reactions. The properties… read more here.
Keywords: performance exchange; correlation functionals; exchange; electron density ... See more keywords