Questions tagged [redox]

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

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3 votes
1 answer
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Is hexaamminecobalt(III) chloride thermodynamically stable in pure water?

It is often said that "while cobalt(III) per se is strongly oxidising, hexamminecobalt(III) chloride is stable, even in concentrated hydrochloric acid, due to the strong donor properties of the ...
Kanghun Kim's user avatar
5 votes
1 answer
227 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 ...
Andrea's user avatar
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5 votes
1 answer
728 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 ...
Andrea's user avatar
  • 856
6 votes
3 answers
1k 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 ...
Andrea's user avatar
  • 856
11 votes
1 answer
377 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 ...
Tristan Maxson's user avatar