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Properties Calculated | Pricing | Engel & Reid Physical Chemistry

Tasks Performed by Spartan Student Physical Chemistry Edition:
   
  Energy Determine total energy (Hartree-Fock, DFT, MP2), heat of formation (semi-empirical) or strain energy (molecular mechanics).
     
  Equilibrium Geometry Determine equilibrium geometry.
     
  Transition State Geometry Determine transition-state geometry.
     
  Calculate and Plot
IR Spectra		 Calculate and plot normal-mode vibrational frequencies. Useful not only for calculation of vibrational spectra but also to establish whether or not a geometry corresponds to an energy minimum or to a transition state.
     
  Energy Profile Scan one or more geometrical coordinates. Useful to locate a transition state along a reaction coordinate and to analyze conformational energy changes.
     
Energy
Equilibrium Geometry
Transition State Geometry
IR
Spectra
Energy Profile
Molecular Mechanics
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Semi-Empirical
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Hartree-Fock
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DFT
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MP2
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