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9 votes
Accepted

Calculate Redox Potential

There are several protocols. Since you mention that you're mostly looking for trends, I'll give the faster method, e.g. by Jason Gilmore: "Expanding and Testing a Computational Method for ...
Geoff Hutchison's user avatar
7 votes
Accepted

Calculated Redoxpotential is too far away from experimental value

Your reference paper says that it subtracts the "absolute potential of the reference electrode" from the calculated values. I can't get to the citation that explains what reference electrode ...
Tyberius's user avatar
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5 votes
Accepted

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

In the dataset files for a given molecule, the charge and number of unpaired electrons for each species are stored in files .CHG1/...
Tyberius's user avatar
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5 votes

Units of energy in Gaussian

Unfortunately, not able to comment yet, but J. Phys. Chem. A 2009, 113, 6745. is a nice reference, especially if you are interested in metal complexes, which your example seems to deal with. Some key ...
Kexanone's user avatar
  • 523
4 votes

Units of energy in Gaussian

As far as I know, Gaussian outputs energy in Hartrees if other is not stated explictly. Also the tutorial says: The values obtained in Gaussian forthis exercise are in Hartree. So, I think it should ...
Roman's user avatar
  • 2,373
3 votes
Accepted

Is hexaamminecobalt(III) chloride thermodynamically stable in pure water?

I think it is tricky to do the analysis in "pure water", since you cannot have a charged solution. Maybe what you mean is an aqueous solution at neutral pH? Based on what I saw in the ...
Stephen's user avatar
  • 721
1 vote
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Units of energy in Gaussian

I don't see the value you quote in your question anywhere in the tutorial. In any event, Gibb's Free energies in Gaussian will always be reported in Hartree, while the redox potential (which you would ...
Tyberius's user avatar
  • 15.5k

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