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Energy |
Determine total energy (Hartree-Fock), heat of formation
(Semi-Empirical) or strain energy (Molecular Mechanics). |
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Equilibrium Geometry |
Determines local energy minimum. |
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Transition State Geometry |
Determines transition-state geometry. |
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Calculate and Plot IR Spectra |
IR Spectra available for all methods, also used to establish
validity of transition states. |
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Conformational Analysis |
Search conformation space to determine either lowest-energy conformer
or diverse set of low-energy conformers. |
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Energy Profile |
Define and calculated energies for user specified geometrical coordinates. Useful to locate a transition
state along a reaction coordinate and to analyze conformational energy
changes. Includes the ability to provide grid scanning to concurrently drive two geometric coordinates. |
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