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The code has been implemented in turbomole and orca and it's pretty easy to run it there. Calculation of the specific rate constant (k) ask question asked 11 years, 8 months ago modified 1 year, 3 months ago viewed 17k times There is dna from the crime scene, suspect 1, and suspect 2
There are 3 samples from each, one is untreated, one is digested with ecorv, and one is digested with psti. This means that more hcl is needed to reach equivalence than would be expected. You can adjust your run times to your preference, based on your conditions
It only takes me 10 min per sample from the time the run starts until the very end of it.
A buret reading should be to the estimated 0.01 ml, the first insignificant figure not to the gradations of 0.1 ml One titration is one data point If you want to check your overall precision the procedure is to run complete replicate samples on the one sample or [even on simultaneous replicate samples to check on the sampling technique] Since only 2 or 3 replicates are usually run.
I went through gaussian manual, however, it was not very clear to me. As, mentioned by jan increasing the polarity of solvent will result in increase in rf value as the compound in even for polar or nonpolar compound, this is the rule of thumb in most cases, may be except do exist i don't know about it But for my experience in the laboratory polarity result increase in rf value. The $\\ce{nh}$ protons are not appearing in the h nmr spectrum and the solvent used was deuterated chlo.
Just few suggestions for finding a stationary point
Besides, you'd better use ultrafine integration grid and tight optimization criteria and do geometry optimization and frequency calculation in a single run 3 i think the main effect is co2 dissolved in the sample
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