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- W3100997341 abstract "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 Δ f H values of the 1812 structural isomers of C 60 , reproduce subtle trends in Δ f H values for 24 isolated pentagon rule (IPR) isomers of C 84 , and predict Δ f H values of giant fullerenes that are in effectively exact agreement with benchmark DSD‐PBEP86/def2‐QZVPP calculations. For fullerenes up to C 320 , DFTB Δ f H values are within 1.0 kJ mol −1 of DSD‐PBEP86/def2‐QZVPP values per carbon atom, and on a per carbon atom basis DFTB3‐D/3ob yields exactly the same numerical trend of (Δ f H [per carbon] = 722 n −0.72 + 5.2 kJ mol −1 ). DFTB3‐D/3ob is therefore an accurate replacement for high‐level DHDFT and composite thermochemical methods in predicting of thermochemical stabilities of giant fullerenes and analogous nanocarbon architectures." @default.
- W3100997341 created "2020-11-23" @default.
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- W3100997341 date "2020-11-20" @default.
- W3100997341 modified "2023-09-27" @default.
- W3100997341 title "Thermochemical stabilities of giant fullerenes using density functional tight binding theory and <scp>isodesmic‐type</scp> reactions" @default.
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- W3100997341 doi "https://doi.org/10.1002/jcc.26449" @default.
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