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Just few suggestions for finding a stationary point. You can add some additional angular flexibility into the basis by changing it to, say, 6-31G (2df,p) or even switch to more modern Ahlrichs' def2 bases (Def2SVP to start from). Besides, you'd better use UltraFine integration grid and tight optimization criteria and do geometry optimization and frequency calculation in a single run: Opt=Tight ...

How many individual frames per run, how many runs in total, their start and end parameter are needed to collect data good enough in quality and quantity depends on the sample, the (presumed) symmetry of the sample and its orientation in the coordinates of the diffractometer, if accurately recording many Friedel pairs for an absolute structure ...

For more on how to run these types of calculations, see Finding transition states in Gaussian – focus: Electrophilic Addition Reaction. QST2 (and QST3 by extension) only make sense, if you know that you will have a single transition state - they are especially difficult to use for dissociation or association reactions because of the implied ...

Ideally, it takes 1.23 volts to split water. Less voltage than this will give essentially no current, no electrolysis. If you want more H2 + O2, you raise the potential. (Of course, you use an electrolyte like H2SO4 or NaOH with electrodes that will not corrode. Platinum is OK, also gold. Oh, yeah, also stainless steel for ordinary people.) If the surface becomes covered with bubbles of gas ...

Can anyone help me to run a geometry optimization and frequency calculation using B2PLYP-D3 functional including the DFT-D3 dispersion correction? I went through Gaussian manual, however, it was not very clear to me.

Recently, I have started to learn about nuclear magnetic resonance (NMR) in school and something which I cannot seem to reconcile is the fact that all aromatic protons on any substituted benzene ring

I have around 1000 SMILES entries in Excel and I have to generate .sdf file for all. Is there any way to automate this whole process, preferably with an offline tool?

There is a nontrivial competition between the yield per run and the time to make a run. Specifically, if ΔH Δ H $\mathrm{\Delta }H$ is sufficiently negative compared to Ea E a ${E}_{a}$, then (at least based on my heuristics above), the best thing to do would be to make a single very cold run.

By far the most likely reason for reported purities of over 100% when using HPLC is the "analytical uncertainty of the method", but let me illustrate exactly how this is likely to arrive. A standard procedure for estimating purity is: Run an exhaustive series of known standards with (assumed) exactly known purities, or weight percents, on the HPLC. Plot this calibration data with peak area on ...