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    • IR, UV/VIS, and NMR spectra predictions

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 5 min
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  • Chem3D predicts spectra via multiple computational chemistry packages. Those packages include MOPAC, GAMESS, Jaguar, and Gaussian. Chem3D can be used to predict the follwing spectra:

    • 1H-NMR and 13C-NMR
    • IR spectra
    • UV spectra
    • VIS spectra

    The computational chemistry packages that include spectra predictions are:

    • MOPAC:
      • IR spectra
    • GAMESS:
      • 1H-NMR spectra
      • UV/Vis Spectra
      • 13C-NMR spectra
      • IR/Raman spectra
    • Jaguar:
      • IR spectra
    • Gaussian:
      • NMR spectra
      • IR/Raman spectra
      • UV/Vis spectra
    ChemDraw predicts 1H-NMR and 13C-NMR, as demonstrated in our separate video clip on ChemNMR.

    Also please refer to our detailed article on spectrum prediction techniques, which applies to both ChemDraw and Chem3D.

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