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Energy |
Determine total energy (Hartree-Fock, density
functional, Møller-Plesset,
advanced correlated), heat of formation
(semi-empirical or thermochemical recipes) or strain energy (molecular mechanics). |
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Equilibrium Geometry |
Determines local energy minimum. |
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Transition State Geometry |
Determine transition-state geometry, with the option to calculate the intrinsic reaction coordinate (IRC). |
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Calculate and Plot IR Spectra |
All methods except MP3, MP4 and advanced correlated. Needed to establish
validity of transition states. |
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Calculate and Plot NMR Spectra |
Chemical shifts from Hartree-Fock and DFT models. |
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Calculate and Plot UV/vis Spectra |
Hartree-Fock/CIS and DFT/TDDFT models. |
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Conformational Analysis |
Search conformation space to determine either lowest-energy conformer
or diverse set of low-energy conformers. Additional procedure for generating a conformational library of the minimal set of conformers required to span conformational space (used in conjunction with Similarity Analysis). |
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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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Similarity Analysis |
Assess and quantify similarity between molecules or molecules and pharmacophore models. Similarity based on molecular structure or chemical function descriptors is available. A scoring function based on rms deviations is available (and automatically adjusts to account for unfavorable intramolecualr interactions). |
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