Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic‐type reactions
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DOI: 10.1002/jcc.26449
Abstract: We present a systematic assessment of the density functional tight binding (DFTB) method for calculating heats of formation of fullerenes with isodesmic‐type reaction schemes. We show that DFTB3‐D/3ob can accurately predict ΔfH values of the… read more here.
Keywords: density functional; tight binding; functional tight; giant fullerenes ... See more keywords