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  • Output of a Diffractometer - Chemistry Stack Exchange
    3 Working with a single crystal, what is the first thing the diffractometer has access to? What is the output I see and what are the steps from this two levels of information? If I'm correct, the output might be (hkl) indexes and their intensities, but I don't know how the instrument can assign the coordinates in reciprocal space to the spots
  • biochemistry - How do I interpret the results of this DNA gel . . .
    This run was meant to be a sort of mock-forensics experiment 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
  • Can we run PBEh-3c in Gaussian? - Chemistry Stack Exchange
    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
  • nmr spectroscopy - Chemistry Stack Exchange
    This is the basis of (for example) the $\ce {D2O}$ shake test, and is also the reason why peptide protein NMR is commonly run using $90\%~\ce {H2O} 10\%~\ce {D2O}$ as a solvent (or else the NH peaks would be unobservable) What causes them to disappear from the spectrum?
  • computational chemistry - What are complete active space methods and . . .
    Multiconfigurational self-consistent field (MCSCF) calculations can be further categorized What you are referring to is a complete active space SCF (CASSCF) calculation In CASSCF, the 1-particle orbitals are partitioned into 3 groups, called spaces, that must be continuous and non-overlapping: core or inactive orbitals; these must always hold two electrons active orbitals; these are allowed
  • Causes of reversible reaction - Chemistry Stack Exchange
    This reaction is definitely reversible in the long run - it just takes a few million years, a lot of heat, and a lot of pressure for the hydrocarbons to be formed again But for semantic's sake we say that combustion is irreversible because it's not reversible on a really relevant time scale
  • What causes the DNA fragments to stop moving in gel electrophoresis?
    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"
  • Convergence issue in Gaussian - Chemistry Stack Exchange
    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 to construct a QST2 input file for Gaussian16 for multiple . . .
    TL;DR: QST2 will not work For QST2 calculations you need one reactant structure and one product structure, the program will then attempt a transition state guess The essential point is, that the supplied structures have to have identical ordering (in Cartesian coordinates), or identical z-matrices, although I am not sure that this works For more on how to run these types of calculations
  • Ultrasonic bath operation time - Chemistry Stack Exchange
    My colleague told me that if I'm not giving a rest to the bath after every 90 min run, then the ultrasonic generator will be broken very soon So, in general, how much time should be between the runs? Can external chilling enhance the safe treatment duration? It is a 3 liter, 100 W, 40 kHz Finnsonic bath with a heater





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