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. I performed all calculations with my functional/basis set combination for the gas phase molecule.
Now I need to perform the calculations for the species with charge $+1$. I choose molecule number 45 from the OROP Set (Supplemental Information), it is Hydroquinone. The paper said it should have multiplicity 1 and charge +1. But I think I have to remove an atom to get the combination of M=1 and Ch=+1.
Can somebody help me out, which atom do I have to remove? Thanks in advance!
I also looked up the zip-dataset, which should include (according to the README) the geometries (these can I see), but also the charge and multiplicity data, which I can not find in the zip file! Are they missing or can my Mac not show them?
- Neugebauer, H.; Bohle, F.; Bursch, M.; Hansen, A.; Grimme, S. Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods. J. Phys. Chem. A 2020, 124 (35), 7166–7176. DOI: 10.1021/acs.jpca.0c05052.
Here are my calculated Energies. (II) is the normal Molecule, (III) is with charge +1:
SCFE (g) (II) = -382.81331295 SCFE (solv) (II) = -382.82970187 GibbsCorr (II) = 0.077174 SCFE (g) (III) = -382.53186782 SCFE (solv) (III) = -382.63171676 GibbsCorr (III) = 0.078470