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We usually refer to the median rather than the mean. In the case shown, when you have two readings that are identical and one that's different, the median is the reading with two values (here, 3.4) rather than averaging all three (here, that would be 3.5 to two significant figures).
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Reaction solvent is toluene in which the catalysts also dissolve. Many texts said that celite pad can filtrate these catalysts, but I failed. I tried vacuum filtration using buchner filter, and poured $\pu{0.0087 g}$ $\ce{Pd2(dba)3}$ in $\approx \pu{25 mL}$ toluene. $\ce{Pd2(dba)3}$ in toluene has dark red color, but filtrate also has same ...
Can someone help with with setting up a calculation to run the new composite scheme PBEh-3c in Gaussian? The code has been implemented in Turbomole and ORCA and it's pretty easy to run it there. Unfortunately I need to run a supramolecular stack in Gaussian because it's what we have in the cluster.
$\begingroup$ Also today it is quite common to have the DNA stain already in the gel while the electrophoresis is running (instead of adding a staining solution at the end of the run). This allows to follow the DNA run in "real time". $\endgroup$ –
I used dichloromethane:methanol:triethylamine=10:1:0.15 as eluent, but I stored it during 3 days, so it may be a little bit concentrated. Question 1. I used toluene to dissolve sample. If I spot only toluene and run TLC, and stain the plate, then there emerges brown color near the solvent front.
If you have integrated that peak, you'd see the integration value is more than 3-protons of the real compound. That means your compound is really wet when you take the NMR. The following diagram shows ratios of water peak to TMS and residual $\ce{CHCl3}$ peaks in a typical $\ce{CDCl3}$ (with 99.8% $\ce{D}$ and 0.05% TMS) solvent bottle (Ref.1):
First let's run an ordinary, restricted calculation. If you are not using the SCF(xqc) keyword, you should immediately notice, that something is wrong. %chk=bp86svp.rhf.sing.chk #p RBP86/Def2SVP/W06 DenFit ! Use density fitting to spead up calculation gfinput !
I have been thinking of some ways: (1) find some possible conversions of my compounds to nominal identifiers (e.g. DrugBank ID) and extract 3D structures from those databases; (2) just run pyscf; (3) find some papers that predicts 3D structure from SMILES (does this kind of papers even exist?)
We run analysis for trace metals using ICP-MS with internal standard (IS) correction. In the procedural blank subtraction, I understand that we should subtract the analyte's signal from the blank to that of our samples before calculating the analyte/IS ratio.