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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 1812 structural isomers of C60, reproduce subtle trends in ΔfH values for 24 isolated pentagon rule (IPR) isomers of C84, and predict ΔfH values of giant fullerenes...
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