ATOMIC-2 Protocol for Thermochemistry.
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DOI: 10.1021/acs.jctc.1c01272
Abstract: ATOMIC is a midlevel thermochemistry protocol that uses Pople's concept of bond separation reactions (BSRs) as a theoretical framework to reduce computational demands in the evaluation of atomization energies and enthalpies of formation. Various composite… read more here.
Keywords: thermochemistry; bond separation; atomization energies; atomization ... See more keywords