Фуллереновый хаят

вопросы строения молекул и квантовой химии
YuraM
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Re: Фуллереновый хаят

Сообщение YuraM » Вт апр 17, 2018 11:39 am

Thank you for your swift and detailed reply! There are no doubts about the correctness of the expression 5, from the thermodynamic point of view everything is perfect, and this is much smarter than to derive the enthalpies in a brutal way via atomization energy. Let's take C180. It would be interesting to see how the energy (or, enthalpy) difference needed to predict the formation enthalpy i.e. H(C180) - 3H(C60) depends on the functional. I would even do that in the SP fashion and compared on the PBE optimized geometries: E(C180) - 3E(C60) with PBE0-D3, B3LYP-D3, M06, wB97M-V. How large would be the drift?
In my opinion, the main obstacle in this and other cases related to benchmarking thermochemistry of very large organic and inorganic species is the lack of reliable experimental data. And, of course, in case of C180 DLPNO-CCSD(T) method with TZ/QZ and Tight PNO settings would be challenging.
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Гесс
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Re: Фуллереновый хаят

Сообщение Гесс » Вт апр 17, 2018 11:46 am

QZ TightPNO for C180 i would guess being unreachable. May be few terabytes of RAM for months would make it realistic.

YuraM
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Re: Фуллереновый хаят

Сообщение YuraM » Ср апр 18, 2018 4:54 pm

Some composite schemes? But - the only problem is there are no reliable experimental measurements for these systems, and the calculations will give you any number you want... how to check?
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