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ADDITIVE > Software > Spartan    |
Druckansicht
Spartan'06 Essential Edition for Macintosh
Molecular Modeling Tools for Chemistry Education.
The ideal molecular modelling application for academic teaching labs. The "Essential" edition utilizes the same sophisticated graphical interface as the Spartan'04 for Macintosh application to access molecular mechanics and quantum chemical methods that have become modern chemistry education standards.
| Tasks Performed by Spartan'06 for Macintosh: (Items in RED are not Spartan'06 for Macintosh Essential Edition.) |
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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). |
| Equilibrium Geometry | Determine equilibrium geometry. |
| Transition State Geometry | Determine transition-state geometry. |
| Intrinsic Reaction Coordinate | Follows a reaction from reactants to products throughout the transition state. |
| Calculate and Plot IR Spectra | All methods except MP3, MP4 and advanced correlated. Needed to establish validity of transition states. |
| Calculate and Plot NMR Spectra | Chemical shifts and Hartree-Fock methods only. Calculation of coupling constants and extension to density functional methods in progress. |
| Calculate and Plot UV/vis Spectra | Hartree-Fock/CIS and density functional/time dependent density functional methods. |
| Conformation | Search conformation space to determine either lowest-energy conformer or diverse set of low-energy conformers. |
| 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 | 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 |
_ |
_ |
_ |
| Excited States | X |
X |
X |
X |
| IR Spectra | NMR Spectra | UV/vis Spectra | Conformation | Energy Profile | |
| Molecular Mechanics |
X |
_ |
_ |
_ |
X |
| Semi- Empirical |
X |
_ |
_ |
X |
X |
| Hartree- Fock |
X |
X |
X |
X |
X |
| Density Functional | X |
_ |
X |
X |
X |
| MP2, RI-MP2 | X |
_ |
_ |
X |
X |
| MP3, MP4, LMP2 | _ |
_ |
_ |
_ |
_ |
| Advanced Correlated | _ |
_ |
_ |
_ |
_ |
| Excited States | X |
_ |
_ |
X |
X |
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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Kontakt |  |
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| chemie@additive-net.de |
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| Tel.: 06172-5905-21 |
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eShop (Euro inkl. MwSt.) | |
| Spartan´06 Ind. Win/Mac 3.898,44 |
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| Spartan´06 Aka. Win/Mac 1.299,48 |
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| Spartan Student 197,54 |
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| Odyssey Win, Schüler/Student 197,54 |
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| Odyssey Instructor, Win, Schule 296,31 |
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Events | |
| Schulung |
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| Einführung in ComputationalChemistry mit Spartan, 20.10.2010 Friedrichsdorf |
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| Fortgeschrittene mit Spartan, 20.10.2010, Friedrichsdorf |
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