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Energy |
Determine total energy (Hartree-Fock, density functional, Møller-Plesset,
advanced correlated), heat of formation (semi-empirical) or strain
energy (molecular mechanics). |
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Equilibrium Geometry |
Determine equilibrium geometry. |
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Transition State Geometry |
Determine transition-state geometry. |
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Frequency |
Calculate 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. |
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Conformation |
Search conformation space to determine either lowest-energy conformer
or diverse set of low-energy conformers. |
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Energy Profile |
Scan one or more geometrical coordinates. Useful to locate a transition
state along a reaction coordinate and to analyze conformational energy
changes. |
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