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  • databases - How can I get xyz coordinates of atoms of a unit cell . . .
    Go to Calculate → Packing Slicing… and under Packing area tick Pack option, and under Include Atoms area select … that Fit Now you have the content of the entire unit cell: Save the data as XYZ by clicking File → Save As… → Save as type: XMol files (* xyz) This produces a file with the coordinates of all atoms of the unit cell
  • Which biphenyl is optically active? - Chemistry Stack Exchange
    Biphenyl 2 is the only optically active compound here These stereoisomers are due to the hindered rotation about the 1,1'-single bond of the compound (Ref 1) Biphenyl 3 is not optically active, because partially allowed rotation about the 1,1'-single bond of the compound (rotation is only partially restricted) To illustrate this phenomenon, I depicted the following diagram: Note that
  • How to convert an XYZ file to Z-matrix? - Chemistry Stack Exchange
    The format you have posted is actually (simple) xmol This means the first line denotes the number of atoms, the second line denotes a comment, and both need to be skipped
  • organic chemistry - What is the correct lewis structure of SCH . . .
    Footnote: Just to make sure, I have run a conformational analysis using CREST and GFN2-xTB, see GitHub It yielded one bent structure, which I have further optimised with Orca 4 2 0 on the RI-BP86-D3 (BJ) def2-SVP level of theory Normal coordinate analysis confirmed no imaginary frequencies If you would like to visualise the ion, e g with Avogadro, below is a simple Xmol file, including the
  • pH notation in text - Chemistry Stack Exchange
    When referring to units of pH in continuous text (i e not in a table), which is the recommended usage? pH 7 to pH 8 pH 7 to 8 What about when the term "pH" has already been mentioned in the text?
  • Ice Crystal Matrix measurements of H2O molecules?
    I want a mathematically generated 3D STL copy of this image, however it's represent algorithmically If I do all the H2O's as individual pieces with female connections prepared for chopped bike sp
  • Structure that breaks InChI - Chemistry Stack Exchange
    I propose you remove that bullet list of "shortcomings" from your question as it might mislead people What you are looking for is a structure that somehow "breaks" InChI, and you probably need to be even clearer, that "breaks" the software that generates the InChI string from the input format (MOLFILE?) || So the domain of answers should be MOLFILEs which pose a particular challenge to the
  • Is there a way to export detailed data about atom connectivity . . .
    The Xmol format cannot store connectivity information at all (at least in its initial definition) It's funny that the simplest, an probably most recognised format in computational chemistry, cannot be exported by Gaussian anyway Just to extend on that a bit, Gaussview can export to and and , all of which store connection data
  • Shouldnt the pH at the equivalence point always be 7?
    I learned in class that the equivalence point in an acid-base titration is reached when the solution contains an equal amount of substance of $\\ce{OH-}$ and $\\ce{H+}$ ions However, in a weak acid
  • Trimethoprim solubility - Chemistry Stack Exchange
    I’m working on preparing a stock solution of Trimethoprim (TMP) for a downstream biological assay and encountering solubility issues I’d appreciate any guidance from folks who’ve done this before





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