All Questions
Tagged with density-functional-theory thermodynamics
4 questions
5
votes
2
answers
596
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Computing reaction mechanisms using solvation effects
I am about to compute reaction steps for a series of compounds using DFT.
A key point in our discussion is the dependency of the experimental rate of reaction w.r.t. solvent used, so it is very ...
- 2,883
1
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0
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117
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Dielectric polarization: how to identify what part of the total polarization (dipolar+electronic+ionic) I need (conceptual question, I use DFPT, VASP)
I am doing polarization calculations to get data for use in other calculations. To start with, I want to calculate the static dielectric constant. However, I'm a newbie to polarization and it is a ...
- 149
1
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0
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152
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How do I get a value of the Gibbs energy of formation at 0 K and 0 bar?
The standard Gibbs free energy of formation for copper(II) oxide, $\ce{CuO}$, is $\Delta_\mathrm fG (\pu{298.15 K},\pu{1 bar}) = \pu{-129.7 kJ mol-1}$.
How can I get $\Delta_\mathrm fG (\pu{0 K},\pu{...
- 151
0
votes
0
answers
128
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Chemical accuracy and room temperature
Chemical accuracy is $\pu{2E-2 eV}$ but room temperature $\pu{20 ^\circ C}$ is $\pu{2.5E-2 eV}$, so why is it not necessary to take into account thermal effects in DFT? I understood (maybe wrongly) ...
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