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Questions related from Lee Jieun
hi! I have the problem with infrared. As I found the problem of Ir , I did monitoring energy and interferogram. Surprisingly, energy value is zero and interferogram is like the picture I upload. I...
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I have ion molecule, for example, H+ and Cl-. What is the multiplicity of this ion pair? What number I have to enter in the multiplicity section in job entry in Gaussian program? #gaussian...
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Dear all, I have molecules with ethanol and ethyl chloroformate. I will simulate the reaction of two molecules that the oxygen atom of ethanol is approach to the carbon atom of ethyl...
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I use gaussian 03 for simple calculation of one molecule. The route section I wrote is => "# B3LYP/6-31G(d) opt" , which is just simple keyword for calculating b3lyp with basis set of...
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hi, I will dehydrate alcohol with h2so4 for the synthesis of alkene. however, I have no idea what kind of solvent I can use. H2O solvent looks adaptable for solving alchol and h2so4, but I think...
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