https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:46067 fH 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 Δ_fH values of giant fullerenes that are in effectively exact agreement with benchmark DSD-PBEP86/def2-QZVPP calculations. For fullerenes up to C₃₂₀, DFTB Δ_fH 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_fH [per carbon] = 722n^−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.]]> Thu 10 Nov 2022 14:16:02 AEDT ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:42970 Fri 09 Sep 2022 12:32:51 AEST ]]>