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The Spartan Graphical User Interface. Spartan Student Edition for Macintosh has a single, fully-featured GUI that many consider to be the best in the business. The Student Version GUI is based on the easy to use Spartan'04 interface. In very little time, you can build and manipulate molecules, run molecular mechanics and quantum chemical calculations, and display results in text output, tabulated spreadsheet and plots, and in graphical form.
Builders and More:
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Organic
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Accesses a builder for common organic fragments (e.g., "sp3 carbon"), functional groups and rings for easy construction of organic molecules.
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Inorganic
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Extends building throughout the Periodic Table. Includes a library of common ligands.
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Peptide
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Accesses a builder of amino acids for construction of polypeptides as a helices, b sheets or in user-defined conformations.
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Nucleotide
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Accesses a builder of nucleotide bases for construction of double stranded DNA helices as either A or B DNA.
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Structure Refinement
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Allows fast minimization inside the builders using MMFF94 molecular mechanics.
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Transition States
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Provides guess for transition states by pattern matching to an extensive library of precalculated structures. The user needs only to specify reactant(s) and "reaction arrows". The "fallback" is the linear synchronous transit method.
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Student Spartan Molecular Database
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A library of more than 6,000 commonly encountered molecules is included with the Spartan Student Edition. Automatically searched when building, available data includes: name, geometry, gas-phase energy, solvation energy (aqueous), frontier molecular orbitals, dipole moments, charges, surface area, volume, molecular weight and symmetry.
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The Spartan Computational Methods. Spartan Student Edition for Windows provides a targeted set of computational methods in order to address the needs of educators and students. All methods are easily accessed via Spartan's seamless graphical interface, putting real computational power at your fingertips.
Methods:
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Molecular Mechanics
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Molecular mechanics is presently the only practical method for calculations on very large molecules. Molecular mechanics models may be applied to molecules containing up to 1,000 atoms. MMFF94 has been specifically parameterized to reproduce geometries and conformations of organic molecules and biopolymers.
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Semi-Empirical Molecular Orbital
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Semi-empirical models are the simplest of the quantum chemical schemes, and are useful for equilibrium and transition-state structure calculations. The semi-empirical method included in the Student Version, PM3, has proven to be a reliable tool for geometry calculations on transition metal inorganic and organometallic compounds. Semi-empirical models are applicable to molecules containing up to 50 atoms. PM3 parameters for most transition metals are now available.
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Hartree-Fock Molecular Orbital
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Hartree-Fock models are ideal for structure, energy and property calculations, in particular for organic molecules. They are applicable to molecules containing up to 30 atoms. Two extensive basis sets are included: 3-21G and 6-31G*.
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Preise für Universitäten (für 10,20 oder 40 Stück) auf Anfrage
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