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Spartan'06 Essential for Windows
Molecular Modeling Tools for Chemistry Education.
Ideally suited for Academic Teaching Labs. The "Essential" edition includes the same easy-to-use graphical interface as Spartan'06 to access molecular mechanics and quantum chemical methods that have become modern chemistry education standards.
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Tasks Performed by Spartan'06 for Windows:
(Items in RED are not available on Spartan'06 Essential Edition.) |
| 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). |
| Equilibrium Geometry |
Determines local energy minimum. |
| Transition State Geometry |
Determine transition-state geometry, with the option to calculate the intrinsic reaction coordinate (IRC). |
| Calculate and Plot IR Spectra
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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. |
| Calculate and Plot UV/vis Spectra |
Hartree-Fock/CIS and DFT/TDDFT models. |
| 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). |
| 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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Energy |
Equilibrium Geometry |
Transition State Geometry |
Intrinsic Reaction Coordinate (IRC) |
Molecular
Mechanics |
X |
X |
_ |
_ |
Semi-
Empirical |
X |
X |
X |
_ |
Hartree-
Fock |
X |
X |
X |
X |
| Density Functional |
X |
X |
X |
X |
| MP2, RI-MP2
|
X |
X |
X |
X |
| MP3, MP4, LMP2 |
X |
_ |
_ |
_ |
| Advanced Correlated |
X |
_ |
_ |
_ |
| Thermochemical Recipes |
X |
_ |
_ |
_ |
| Excited States |
X |
X |
X |
X |
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IR
Spectra |
NMR
Spectra |
UV/vis
Spectra |
Conformation |
Energy Profile |
Molecular
Mechanics |
X |
_ |
_ |
X |
X |
Semi-
Empirical |
X |
_ |
_ |
X |
X |
Hartree-
Fock |
X |
X |
X |
X |
X |
| Density Functional |
X |
X |
X |
X |
X |
| MP2, RI-MP2 |
X |
_ |
_ |
X |
X |
| MP3, MP4, LMP2 |
_ |
_ |
_ |
_ |
_ |
| Advanced Correlated |
X |
_ |
_ |
_ |
_ |
| Thermochemical Recipes |
X |
_ |
_ |
_ |
_ |
| Excited States |
X |
_ |
_ |
X |
X |
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Die detaillierte Aufstellung der Features sind im Versionsvergleich aufgelistet.
Bei Fragen kontaktieren Sie unsere Chemie & Life Science Abteiung per E-Mail oder telefonisch unter 06172-5905-21 oder-30.
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