Spartan Versionsvergleich

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Spartan Versionsvergleich

Graphical User Interface	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Organic Builder	X	X	X	X	X
Inorganic Builder	X	X	X	X	X
Peptide Builder	X	X	X	X	X
Nucleotide Builder	X	X	X	X	X
Substituent Builder	X	X	X	X	_
2-D Builder (Requires ChemDraw Access)	X	X	_	_	_

Automatic Transition State Guess	X	X	X	X	X
Transition State Library	X	X	X	X	X
Clipboard Access	X	X	X	X	X
Cambridge Structural Database Access	X	X	_	_	_
Spartan Molecular Database Access	X	X	X	X	X
Automatic Tautomer Detection	X	X	X	X	_
Extraction of bound Ligands	X	_	X	_	_
Chemical Function Descriptors	X	_	X	_	_

Display/manipulation of structural models	X	X	X	X	X
Measures geometries, areas, volumes	X	X	X	X	X
Normal-mode animations	X	X	X	X	X
Spreadsheet and Data Plots	X	X	X	X	X
Molecular Alignment	X	X	X	X	X
Linear Regression Analysis	X	X	X	X	_
File Compatibility - Import/Export	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
SYBYL MOL and MOL2	X	X	X	X	X
PDB	X	X	X	X	X
MACROMODEL	X	X	X	X	X
MDL SKC, TGF, and SDF	X	X	X	X	import
SMILES	X	X	X	X	X
FDAT (crystal)	X	X	X	X	_
CIF files	X	X	X	X	_
XYZ files	X	X	X	mac only	_
File Compatibility - Save As/Export	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
JPEG	X	X	X	X	X
PNG	X	X	X	mac only	mac only
BMP	X	X	X	X	win only
PICT	_	_	X	mac only	mac only
AVI	X	X	_	_	win only
QuickTime	_	_	X	mac only	mac only
Tasks	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Energies	X	X	X	X	X
Equilibrium Geometries	X	X	X	X	X
Transition State Geometries	X	X	X	X	X
Lowest Energy Conformer	X	X	X	X	_
Conformer Distribution	X	X	X	X	_
Energy Profiles	X	X	X	X	X
Thermochemistry Recipes	X	_	X	_	_
Similarity Analysis	X	_	X	_	_
Spectra Calculations	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Infrared	X	X	X	X	X
UV/vis	X	_	X	_	_
NMR	X	_	X	_	_
Properties	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Solvation Energy SM5.4a & SM50R	X	X	X	X	QM SM5.4a only
LogP	X	X	X	X	X
Polar Surface Area	X	X	X	X	X
Polar Area from ESP	X	_	X	_	_
Muliken Charges	X	X	X	X	_
Natural Charges	X	X	X	X	_
Electrostatic-fit Charges	X	X	X	X	X
Dipole Moments	X	X	X	X	X
Higher Moments	X	_	X	_	_
Polarizabilities	X	X	X	X	_
Hyperpolarizabilities	X	SE	X	semi- empirical	_
Electronegativity	X	X	X	X	_
Hardness	X	X	X	X	_
Q-minus and Q-plus	X	X	X	X	_
Molecular area and volume	X	X	X	X	X
Ovality	X	X	X	X	_
Enthalpy, entropy, free energy	X	X	X	X	X
HBA & HBD count	X	_	X	_	_
Pos. & Neg. Ionizable Center count	X	_	X	_	_
Methods/Basis Sets	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
SYBYL	X	X	X	X	_
MMFF94	X	X	X	X	X
MMFF94aq	X	X	X	X	_
MNDO, MNDO(d)	X	X	X	X	_
AM1	X	X	X	X	_
PM3, PM3 Transition Metal Extensions	X	X	X	X	to 50 atoms
RM1	X	X	X	_	_
Hartree-Fock	X	X	X	X	to 30 atoms
DFT (local, BP, BLYP, EDF1, B3LYP)	X	_	X	_	_
TDDFT (local, BP, BLYP, EDF1, B3LYP)	X	_	X	_	_
MP2, MP3, MP4, LMP2	X	_	X	_	_
Resolution of the Image - MP2 (RI-MP2)	X	_	X	_	_
CCSD CCSD(T), OD, OD(T)	X	_	X	_	_
QCCSD, QCCSD(T)	X	_	X	_	_
CISD, CISD(T)	X	_	X	_	_
QCISD, QCISD(T)	X	_	X	_	_
T1	X	_	X	_	_
G2, G3, G3(MP2)	X	_	X	_	_

STO-3G	X	X	X	X	_
3-21G	X	X	X	X	X
6-31G*	X	X	X	X	X
6-311G*	X	X	X	X	_
cc-pVTZ	X	_	X	_	_
Pseudopotentials	X	_	X	_	_
Polarization functions	X	X	X	X	_
Diffuse Functions	X	X	X	X	_
Additional and Custom Basis Sets	X	_	X	_
Dual Basis Sets	X	_	X	_	_
Graphical Models	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Orbital surfaces, contours, maps	X	X	X	X	X
Density surfaces, and contours	X	X	X	X	X
Spin density surfaces and contours	X	X	X	X	X
Localized ionization potential maps	X	X	X	X	X
Graphical Models - Continued	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Electrostatic potential srfcs/contours/maps	X	X	X	X	X
Emphasize Accessible Regions	X	X	X	_	_
Graphical animations	X	X	X	X	X
Ribbon Style Display for biopolymers	X	X	X	X	X
Defined planes	X	X	X	X	X
Display of hydrogen bonds	X	X	X	X	X
Additional Features	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Use of symmetry	X	X	X	X	X
Use of constraints and/or frozen atoms	X	X	X	X	X
Automatic inversion of chiral centers	X	X	X	X	X
Automatic on-screen centering	X	X	X	X	X
Cut/Paste Clipboard Access	X	X	X	X	X
Submit molecules as a single list	X	X	X	X	X
Remote submission capabilities	X	_	X	_	_
Online Access to PDB (search by ID)	X	X	_	_	_
Experimental IR Spectra from NIST	X	X	_	_	_
Experimental UV/vis Spectra from NIST	X	_	_	_	_
Expermental NMR Spectra from U. Cologne	X	_	_	_	_
Spartan Molecular Database (SMD)	Spartan '06	Essential '06	Spartan '06	Essential '06	Student
Available Platforms	Win	Win	Mac	Mac	Win/Mac
Number of molecules	140,000	65,000	140,000 mac only	65,000	8000
Hartree-Fock	3-21G / 6-31G*	3-21G / 6-31G*	3-21G / 6-31G*	3-21G / 6-31G*	3-21G
Density Functional Theory (EDF1)	_	_	6-31G*	_	_
Density Functional Theory (B3LYP)	_	_	6-31G*	_	_
Moller Plesset (MP2)	_	_	6-31G*	_	_
Spectra	IR, UV/Vis, NMR	IR	IR, UV/Vis, NMR	IR	IR
Name Search	X	X	X	X	_
Formula, Isomer, Weight Search	_	X	_	_	_
Spartan Reaction Database	_	X	_	_	_

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Spartan´06 Ind. Win/Mac 3.898,44

Spartan´06 Aka. Win/Mac 1.299,48

Spartan Student 197,54

Odyssey Win, Schüler/Student 197,54

Odyssey Instructor, Win, Schule 296,31


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Einführung in ComputationalChemistry mit Spartan, 20.10.2010 Friedrichsdorf

Fortgeschrittene mit Spartan, 20.10.2010, Friedrichsdorf