Questions tagged [redox]

Questions about or related to redox (oxidation and/or reduction).

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5 votes
1 answer
173 views

Calculated Redoxpotential is too far away from experimental value

I calculated the redox potential with Gaussian for hydroquinone with different combinations of functional/basis sets always values like 5.4V (B3LYP/6-311G+(2d,p) and SMD model). The experimental value ...
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  • 498
5 votes
1 answer
70 views

How to alter the charge and multiplicity of a molecule in Gaussian?

I want to perform redox potential calculations using the Gaussian. To check if I'm setting things up correctly, I want to compare it to a benchmark database published by Grimme et al.[1] I performed ...
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  • 498
6 votes
3 answers
251 views

Units of energy in Gaussian

I want to calculate the redox potential for a molecule in water using Gaussian. I found a tutorial at 1, but I'm got confused about the units at the end. They have a result for the Gibbs Free Energy ...
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  • 498
10 votes
1 answer
124 views

Calculate Redox Potential

I am interested in calculating some redox potentials of organic compounds (H,C,N,O,F,Cl,Br) in organic solvents such as MeCN. I do not need absolute agreement with experiments since this is just a ...
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