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  2. How to run a B2PLYP-D3 calculation in Gaussian 09?

    May 31, 2016 · Can anyone help me to run a geometry optimization and frequency calculation using B2PLYP-D3 functional including …

  3. Output of a Diffractometer - Chemistry Stack Exchange

    Aug 15, 2024 · How many individual frames per run, how many runs in total, their start and end parameter are needed to collect data …

  4. computational chemistry - Gaussian: Relaxed scan with …

    Apr 14, 2016 · I would like to perform a relaxed scan in Gaussian09 on my molecule using the modredundant optimization. Because I …

  5. What current and voltage are best for electrolysis rust removal?

    Sep 16, 2015 · I run graphite plate electrodes (anodes), to avoid consuming them I try to stay below 15A/square foot, much depends …

  6. Converting SMILES to .sdf files - Chemistry Stack Exchange

    May 29, 2019 · I have around 1000 SMILES entries in Excel and I have to generate .sdf file for all. Is there any way to automate this …

  7. computational chemistry - How to find a transition state for an ...

    May 24, 2013 · How to find a transition state for an electrophilic addition with Gaussian and map the reaction pathway? Ask Question …

  8. Why is the Haber process carried out at such high temperatures?

    Jun 22, 2019 · There is a nontrivial competition between the yield per run and the time to make a run. Specifically, if ΔH Δ H …

  9. Convergence issue in Gaussian - Chemistry Stack Exchange

    Aug 29, 2016 · Just few suggestions for finding a stationary point. You can add some additional angular flexibility into the basis by …

  10. Protons on aromatic rings in NMR - Chemistry Stack Exchange

    Mar 6, 2019 · Recently, I have started to learn about nuclear magnetic resonance (NMR) in school and something which I cannot …

  11. computational chemistry - How to construct a QST2 input file for ...

    Nov 28, 2017 · For more on how to run these types of calculations, see Finding transition states in Gaussian – focus: Electrophilic …