Chemdraw ultra:Molecular modelling,drawing, molecular mechanics, Semi-empirical calculations, structure display
 
Modules
Databases
Contact

Databases
All included as standard

  1. HSC Thermochemical Database
  2. Water Steam/Fluid Database
  3. Heat Conduction Database
  4. Heat Convection Database
  5. Surface Radiation Database
  6. Gas Radiation Calculator
  7. Particle Radiation Calculator
  8. Elements Database
  9. Measure Units Database
  10. Minerals Database
  11. Aqueous Solution Density Database
  12. The Pitzer parameter Database
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Version 8 Modules
All modules included as standard

  1. Sim - Process simulation
  2. LCA Evaluation
  3. Mass Balance
  4. Reaction Equations
  5. Heat and Material Balances
  6. Heat Loss Calculator
  7. Equilibrium Calculations
  8. Exergy Balance
  9. Eh-pH Diagrams - Pourbaix
  10. H, S, Cp and Ellingham Diagrams
  11. Tpp Diagram-Stability diagrams
  12. Lpp Diagrams-Stability diagrams
  13. Water - Steam tables, etc.
  14. H, S, Cp Estimates
  15. Benson Estimation
  16. Species Converter
  17. Periodic Chart-Elements
  18. Measure Units
  19. HSC AddIn Functions
  20. Aqua
  21. Geo-Mineralogical calculations
  22. Map-GPS material stock
  23. Fit-Numerical Data fit
  24. Data-Statistical analysis

Databases
All included as standard

  1. HSC Thermochemical Database
  2. Water Steam/Fluid Database
  3. Heat Conduction Database
  4. Heat Convection Database
  5. Surface Radiation Database
  6. Gas Radiation Calculator
  7. Particle Radiation Calculator
  8. Elements Database
  9. Measure Units Database
  10. Minerals Database
  11. Aqueous Solution Density Database
  12. The Pitzer parameter Database
US Flag
(866) 571-1976

UK Flag
01737 822144

Worldwide
sales and support
  SPARTAN 04 from Wavefunction

Datasheet pdf 112K
OS Windows, Mac, Unix
Support Free e-mail
Prices click here
Demo Download
 

 

Spartan is an investigative laboratory tool that helps focus the power of molecular mechanics and quantum chemical methods on your chemical research. With state-of-the-art visualization and sophisticated computational algorithms, Spartan provides pharmaceutical and biotechnology organizations with key data supporting target identification and validation, lead selection and optimization, and process development.

A set of intuitive builders and import/export options enable the construction and analysis of almost any chemical system. Highly accurate computational models elicit molecular properties supporting research in petrochemistry, material chemistry, and fine chemical industries.

Our graphical interface is so easy to use that Spartan has become one of the leading chemical education molecular modeling tools. Wavefunction products are used in hundreds of chemistry teaching labs, and at thousands of academic institutions world-wide.

 

F E A T U R E S

Graphical User Interface

  • Builders for organic, inorganic and organometallic molecules, polypeptides and polynucleotides
  • Automatic generation of transition states from extensive reaction library
  • Spreadsheets for data presentation and analysis
  • 2D and 3D plots from tabulated data
  • Display and query of 3D structure models
  • Display of hydrogen bonds
  • Display of molecular orbitals, electron densities, spin densities, electrostatic potentials and local ionization potentials as isosurfaces, contour plots and property maps
  • Import/export of SYBYL MOL and MOL2, PDB, MacroModel and Exchange and Collection files
  • Export of Bitmap, AVI, JPEG and PNG files
  • Import/export of SDF, TGF, MOL files (2D)

 

Methods

  • SYBYL and MMFF94 molecular mechanics
  • MNDO, MNDO/d, AM1 and PM3 semi-empirical molecular orbital, including PM3 parameters for transition metals
  • Hartree-Fock molecular orbital
  • local, BP, BLYP, EDF1 and B3LYP density functional
  • MP2, MP3, MP4 and LMP2
  • CCSD, CCSD(T), OD, OD(T), QCISD, QCISD(T), QCCD, QCCD(T)
  • G2, G3 and G3 (MP2)
  • CIS, CIS(D) and TDFT for excited states
  • STO-3G, 3-21G, 6-31G*, 6-311G*, cc-pVDZ, cc-pVTZ and cc-pVQZ all-electron basis sets with additional polarization and/or diffuse functions
  • Pseudopotentials for molecules with heavy elements

 

Additional Features

  • Automatic processing of groups of molecules
  • Cartesian optimization subject to constraints and/ or fixed atoms
  • Use of NOEs in conformational searching
  • Full and automatic use of symmetry
  • Database of 50,000 organic structures at HF/ 3-21G, HF/6-31G*, EDF1/6-31G*, B3LYP/ 6-31G* and MP2/6-31G* models

Tasks

  • Determine equilibrium geometries
  • Determine transition-state geometries
  • Identify lowest-energy conformers กค Establish conformer distributions
  • Align molecules กค Scan geometrical coordinates
  • Generate reaction sequences
  • Generate and follow intrinsic reaction coordinates
  • Calculate reaction and activation energies
  • Identify and generate tautomers
  • Calculate and plot infrared spectra
  • Calculate and plot NMR spectra
  • Calculate UV/vis excitation energies
  • Replace from/search Spartan Molecular Database
  • Search Cambridge Structural Database

Properties

  • Mulliken, electrostatic-fit and natural charges
  • Dipole and higher moments, polarizabilities and hyperpolarizabilities (semi-empirical only)
  • Enthalpies, entropies and free energies
  • Aqueous solvation energies by SM5.4 model
  • Solvation energies and solvent corrected properties by QM/MM procedure
  • NMR chemical shifts (Hartree-Fock only)
  • UV/vis from CIS and TDFT models