Chemoffice Ultra 04 Ultimate Drawing, Modeling & Information Suite
Chemoffice Ultra 04 Ultimate Drawing, Modeling & Information Suite
Chemoffice Ultra 04 Ultimate Drawing, Modeling & Information Suite
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Applications & Features<br />
Databases<br />
Includes<br />
Available <strong>Suite</strong>s<br />
ChemOffice <strong>Ultra</strong><br />
*ChemDraw <strong>Ultra</strong> Win/Mac<br />
*ChemDraw Pro Win/Mac<br />
*ChemDraw Std Win/Mac<br />
*ChemDraw ActiveX/Plugin Pro Win/Mac<br />
*Chem3D <strong>Ultra</strong> Win<br />
*Chem3D Pro Win<br />
Chem3D Std Win<br />
*Chem3D ActiveX Pro Win<br />
*E-Notebook <strong>Ultra</strong> Win<br />
ChemFinder Pro Win<br />
ChemFinder Std Win<br />
ChemDraw/Spotfire Win<br />
*BioAssay Pro Win<br />
Purchase/Excel Win<br />
CombiChem/Excel Win<br />
ChemFinder/Office Win<br />
ChemDraw/Excel Win<br />
Name=Struct Win/Mac<br />
Struct=Name Win/Mac<br />
ChemNMR & ClogP Win/Mac<br />
BioArt Win/Mac<br />
TLC PLate Tool Win/Mac<br />
Mass Fragmentation Tool Win/Mac<br />
Structure Clean Up Win/Mac<br />
Polymer Draw Win/Mac<br />
LabArt Win/Mac<br />
*CAMEO/ChemDraw Win<br />
ChemSAR/Excel Win<br />
3D Query Win<br />
MOPAC/Chem3D Win<br />
GAMESS Client Win<br />
Gaussian Client Win<br />
Tinker/Chem3D Win<br />
*The Merck Index Win<br />
*ChemACX <strong>Ultra</strong> & ChemMSDX Win<br />
ChemSCX Win<br />
*ChemINDEX <strong>Ultra</strong> Win<br />
ChemRXN Win<br />
NCI & AIDS<br />
*Available Separately<br />
Win<br />
ChemOffice Pro<br />
ChemDraw <strong>Ultra</strong><br />
ChemDraw Pro<br />
ChemDraw Std<br />
E-Notebook <strong>Ultra</strong><br />
Chem3D <strong>Ultra</strong><br />
The Merck Index<br />
ChemINDEX <strong>Ultra</strong><br />
ChemACX <strong>Ultra</strong><br />
Software New The Merck Index · E-Notebook · CombiChem · BioAssay · ChemDraw/Excel · ChemFinder/Office<br />
ADDITIVE<br />
Soft- und Hardware für Technik und Wissenschaft GmbH<br />
Rohrwiesenstraße 2<br />
61381 Friedrichsdorf<br />
Tel: 06172-5905-0<br />
Fax: 06172-77613<br />
email: info@additive-net.de<br />
http://www.additive-net.de<br />
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.<br />
Unseren Produktspezialisten für Computational Chemistry und ChemInformatics erreichen Sie unter: 06172-5905-21.<br />
ADDITIVE<br />
Hard-und Software für Technik und Wirtschaft GmbH & Co. KG<br />
Schweglerstraße 37<br />
A-1150 Wien<br />
Tel: 01-98 28529-0<br />
Fax: 01-98 28529-20<br />
email: hotline@additive.at<br />
http://www.additive.at
http://www.additive-net.de<br />
SOLUTIONS<br />
for Computational Chemistry<br />
and Cheminformatics<br />
NEW VERSIONS!<br />
ChemDraw <strong>Ultra</strong> 8.0<br />
<strong>Drawing</strong> & <strong>Information</strong><br />
Query <strong>Suite</strong><br />
E-Notebook <strong>Ultra</strong> 8.0 ChemINDEX <strong>Ultra</strong> 8.0<br />
ChemOffice WebServer <strong>04</strong><br />
Electronic Journal &<br />
<strong>Information</strong> <strong>Suite</strong><br />
Chem3D <strong>Ultra</strong> 8.0<br />
<strong>Modeling</strong>, Visualization &<br />
Analysis <strong>Suite</strong><br />
Chemical Reference &<br />
Reaction Database <strong>Suite</strong><br />
ChemOffice <strong>Ultra</strong> <strong>04</strong><br />
<strong>Drawing</strong>, <strong>Modeling</strong> &<br />
<strong>Information</strong> <strong>Suite</strong><br />
Enterprise Solutions &<br />
Chemical Databases
ChemDraw <strong>Ultra</strong> 8.0<br />
<strong>Ultimate</strong> <strong>Drawing</strong> & <strong>Information</strong> Query <strong>Suite</strong><br />
ChemDraw <strong>Ultra</strong> 8.0 is the structure drawing suite for the serious professional, with advanced prediction tools and full Web<br />
integration using the ChemDraw Plugin. New TLC Plate tool, new Struct=Name feature. Interactivity and user interface features<br />
make this the best ChemDraw ever.<br />
Feature Benefit<br />
Struct=Name Generate systematic names for chemical structures with support for the Cahn-Ingold-Prelog rules for stereo<br />
chemistry. Name=Struct provides the reverse.<br />
TLC Plate Tool New tool allows drawn reproduction of TLC plates for inclusion in ChemDraw documents.<br />
Proton NMR Improved Proton NMR prediction now contain proton-proton splitting patterns.<br />
Carbon-13 NMR Enhanced accuracy of Carbon-13 shift values.<br />
Floating Periodic Table Element information available at all times with floating periodic table on the desktop.<br />
Floating Character Map Add special characters from any font instantly to any ChemDraw document.<br />
Mass Fragmentation Tool Quickly examine potential mass fragments by breaking bonds with Mass Fragmentation tool.<br />
MS Office Integration ChemDraw/Excel and ChemFinder/Office offer chemical spreadsheets with structures and<br />
searching of chemical structures in documents, folders and volumes.<br />
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction data.<br />
ChemDraw Plugin ChemDraw Plugin and Chem3D ActiveX control allow you to explore chemistry on the web.<br />
More New Features Structure perspective tool, 3D query feature, multi-step reactions and Name=Struct typo recognition.<br />
And More... Also includes Chem3D Std, ChemFinder Std and the Chem3D ActiveX control.<br />
ChemDraw Pro 8.0<br />
Premier <strong>Drawing</strong> & <strong>Information</strong> Query<br />
ChemDraw Pro 8.0 is the world’s most popular desktop chemical drawing package. Whether you create high quality<br />
chemical publishing illustrations or draw structures to query databases, ChemDraw Pro is a great choice.<br />
Feature Benefit<br />
Structure Perspective Tool Adjust the perspective of ChemDraw molecules with simple horizontal/vertical mouse movements.<br />
Polymer Support Rich polymer notation consistent with established IUPAC nomenclature and graphical standards.<br />
Atom Numbering Displays and automatically increments numeric and alphabetic series. Label position can be defaulted<br />
or controlled atom by atom.<br />
Chemical Intelligence ChemDraw understands chemistry! It provides warnings and explanations, analyzes valence<br />
compliance and identifies potential errors in drawings.<br />
Stereochemistry Identifies and labels stereocenters using Cahn-Ingold-Prelog rules.<br />
And More... ISIS compatibility, dockable toolbars, mass fragmentation tool, modernized user interface, all basic<br />
chemistry features and the ChemDraw Plugin for chemistry on the Internet.<br />
All specifications subject to change without notice. Some ChemDraw features are Microsoft ® Windows only<br />
http://www.additive-net.de/chemdraw<br />
ChemDraw<br />
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.<br />
Unseren Produktspezialisten für Computational Chemistry und<br />
ChemInformatics erreichen Sie unter: 06172-5905-21.<br />
ChemDraw
E-Notebook <strong>Ultra</strong> 8.0<br />
<strong>Ultimate</strong> Electronic Journal & <strong>Information</strong> <strong>Suite</strong><br />
E-Notebook 8.0 streamlines daily record-keeping tasks of research scientists and maintains live chemical structures and<br />
information. Save time documenting work and retrieving chemical information.<br />
Feature Benefit<br />
Multiple Projects E-Notebook combines all your notebooks into one. Set up as many project notebooks as you need, organized the<br />
way you work.<br />
Document Pages Notebook pages contain Excel spreadsheets, Word documents, ChemDraw drawings and reactions and spectral<br />
data. Can be searched by text, structure or reaction.<br />
Retrieval Search by structure, keyword, dates and other types of data.<br />
Data Security <strong>Information</strong> cannot be accidentally modified.<br />
Spectral Controls Spectral controls from ThermoGalactic are available.<br />
ChemFinder Pro The ideal chemical information package and the fastest chemically intelligent search engine for ChemInfo Pro<br />
and many other databases. Create simple or relational chemical databases. Latest release has in-place editing<br />
and 3D search capabilities.<br />
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction information.<br />
Enterprise Solution Also available in an enterprise version with ChemOffice WebServer, using SQL or Oracle storage.<br />
And More... ChemDraw Std and the ChemOffice Plugins allow you to explore chemistry on the web.<br />
http://www.additive-net.de/e-notebook<br />
Chem3D <strong>Ultra</strong> 8.0<br />
<strong>Ultimate</strong> <strong>Modeling</strong>, Visualization & Analysis <strong>Suite</strong><br />
Chem3D <strong>Ultra</strong> 8.0 brings workstation quality molecular surface graphics and rigorous computational methods to your<br />
desktop. Integration with molecular analysis and a built-in calculation setup environment make Chem3D <strong>Ultra</strong> the ideal<br />
software for molecular modeling and analysis needs.<br />
Feature Benefit<br />
Enhanced Graphics Chem3D uses OpenGL to provide high quality graphics display without sacrificing<br />
performance.<br />
Protein Renderings Richly rendered cartoon diagrams provide secondary structure motifs.<br />
Mixed Mode <strong>Modeling</strong> Models can have more than one type of rendering (i.e. sphere and ball-and-stick) on the screen.<br />
3D Glasses Glasses provide enhanced stereo-mode with depth shadings to give realistic 3-dimensional quality to all<br />
renderings.<br />
Usability Enhancements Unlimited Undo and Redo commands, tabbed dialog boxes, dockable toolbars, one-click launch of ChemDraw to<br />
create molecules rapidly and send to Chem3D.<br />
Export Graphics Chem3D will support export of images in JPEG, GIF and Enhanced Metafile (EMF) formats to<br />
provide the highest quality printing for publications.<br />
Active-X Control Enables user to open Chem3D files through your web browser.<br />
And More... ChemDraw Std & ChemFinder Std are included. Plugins allow you to explore chemistry on the web.<br />
http://www.additive-net.de/chem3d<br />
Chem3D<br />
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.<br />
Unseren Produktspezialisten für Computational Chemistry und<br />
ChemInformatics erreichen Sie unter: 06172-5905-21.
The Merck Index 13.0<br />
Chemistry’s Constant Companion<br />
The Merck Index 13.0 is an encyclopedia of chemicals, drugs and biologicals with over 10,000 monographs on single<br />
substances or groups of related compounds, with extensive information about names, synonyms, physical properties,<br />
preparations and patents, literature references and therapeutic uses.<br />
Edition Benefit<br />
CD-ROM Stand-alone edition contains all the information in The Merck Index, 13th Edition. Use ChemOffice Net to search,<br />
browse contents, view structures and stereochemistry. Also available in ChemOffice <strong>Ultra</strong>.<br />
Online Access the complete contents of The Merck Index, 13th Edition through your web browser. Search and retrieve<br />
information, view and analyze structures all with the ChemDraw Plugin. Annual subscription gives immediate<br />
access to all additions and corrections as they become available.<br />
Enterprise Combines The Merck Index, 13th Edition, with ChemOffice WebServer for distribution of chemical information<br />
throughout an enterprise.<br />
http://www.additive-net.de/merckindex<br />
ChemACX <strong>Ultra</strong> 8.0<br />
Available Chemicals & Screening Compounds <strong>Suite</strong><br />
ChemACX <strong>Ultra</strong> on DVD is a collection of over 330 catalogs from leading chemical suppliers, searchable with a single query<br />
by structure, substructure, name, synonym, partial name, and other text and numeric selection criteria. Also included in<br />
ChemOffice <strong>Ultra</strong>.<br />
Database<br />
Database<br />
Benefit<br />
ChemACX Over 330 catalogs from leading chemical suppliers, including Sigma-Aldrich, Fisher, Acros, Alfa Aesar, Lancaster<br />
and TCI America, provide rapid ordering information for over 500,000 products.<br />
ChemSCX A collection of fully searchable catalogs from leading screening compound suppliers.<br />
ChemMSDX Over 20,000 material safety data sheets for commonly used laboratory chemicals.<br />
http://www.additive-net.de/chemacx<br />
ChemINDEX <strong>Ultra</strong> 8.0<br />
Chemical Reference & Reaction Database <strong>Suite</strong><br />
ChemINDEX <strong>Ultra</strong> on DVD is an extensive chemical reference library for Windows. Databases of organic reactions and small<br />
molecule properties transform your desktop computer into a chemical information resource. Also included in ChemOffice<br />
Pro.<br />
Benefit<br />
ChemINDEX Small molecule physical property data on over 70,000 compounds.<br />
ChemRXN Organic reaction databases include ChemSelect from Infochem GmbH and a selection from ISI’s ChemPrep, for a<br />
total of over 29,000 reactions.<br />
NCI Database Over 200,000 compounds with anti-cancer drug dose-response data.<br />
AIDS Database NCI compiled database for AIDS anti-viral compounds.<br />
All specifications subject to change without notice. All databases are Windows only.<br />
http://www.additive-net.de/chemindex<br />
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.<br />
Unseren Produktspezialisten für Computational Chemistry und<br />
ChemInformatics erreichen Sie unter: 06172-5905-21.
ChemOffice <strong>Ultra</strong> <strong>04</strong><br />
<strong>Ultimate</strong> <strong>Drawing</strong>, <strong>Modeling</strong> & <strong>Information</strong> <strong>Suite</strong><br />
ChemOffice <strong>Ultra</strong> <strong>04</strong> combines ChemDraw <strong>Ultra</strong>, Chem3D <strong>Ultra</strong>, E-Notebook <strong>Ultra</strong>, ChemACX <strong>Ultra</strong> and The Merck Index in<br />
the world’s premier desktop chemistry suite. By continuing to improve the integration of our powerful applications and databases<br />
into one desktop environment, CambridgeSoft provides you with the ultimate suite to take your research to new<br />
heights.<br />
Product Benefit<br />
ChemDraw <strong>Ultra</strong> The undisputed standard for chemical drawing, featuring proton NMR with peak splitting and atom-to-peak highlighting,<br />
TLC plate drawing tool, Mass fragmentation tool, Struct=Name name generation using CIP rules, and<br />
structure perspective altering tool.<br />
Chem3D <strong>Ultra</strong> New Open GL graphics and stereo glasses. Molecular mechanics and dynamics, semi-empirical MOPAC calculations,<br />
and integrated interfaces to GAMESS and Gaussian. ClogP and other advanced property servers for Chem-<br />
SAR/Excel structure-activity calculations.<br />
E-Notebook <strong>Ultra</strong> Maintain multi-project lab journals with pages from ChemDraw, MS Word and Excel and<br />
spectral software. Search by structure and perform chemical calculations.<br />
ChemFinder Pro Powerful chemical relational database application with fully integrated interfaces for MS Excel and MS Word for<br />
Windows, and more. 3D Query and structure display.<br />
The Merck Index Electronic version of the new Thirteenth Edition with complete contents searchable by structure, substructure, text<br />
and numeric fields. ChemDraw structures with ChemFinder searching.<br />
ChemInfo Pro Reference chemical databases with searchable ChemACX, ChemSCX, ChemMSDX, ChemINDEX, ChemRXN, NCI<br />
and AIDS databases.<br />
CombiChem/Excel Build combinatorial libraries in MS Excel using reagents selected by ChemFinder, showing ChemDraw structures<br />
in spreadsheet cells.<br />
ChemDraw/Spotfire View structures within DecisionSite from ChemFinder or Registration System. Integrate chemical and biological<br />
data, and perform substructure or text searching. Requires Spotfire DecisionSite.<br />
ChemOffice<br />
ChemOffice Pro <strong>04</strong><br />
Premier <strong>Drawing</strong>, <strong>Modeling</strong> & <strong>Information</strong> <strong>Suite</strong><br />
ChemOffice Pro <strong>04</strong> unites ChemDraw <strong>Ultra</strong>, Chem3D Pro and ChemFinder Pro in an integrated suite that completely<br />
fulfills the day-to-day needs of chemists. Draw structures, instantly convert to 3D and communicate your work quickly<br />
and easily in print or on the WWW.<br />
Product Benefit<br />
ChemDraw <strong>Ultra</strong> The same top-of-the-line ChemDraw included in ChemOffice <strong>Ultra</strong>.<br />
Chem3D Pro Open GL graphics for more rapid and startling display of models. Molecular mechanics and dynamics program<br />
with ChemSAR/Excel structure-activity calculations.<br />
ChemFinder Pro Relational chemical database engine with integrated interface to MS Excel. Use 3D Query to create queries in<br />
ChemDraw to search ChemFinder databases using presumptive pharmacophore identifiers.<br />
ChemFinder/Office Search for chemical structures in documents, folders and files using Windows “Find” capability.<br />
ChemInfo Std ChemINDEX, ChemRXN, NCI and AIDS databases include property and reaction data. ChemDraw Plugin and<br />
Chem3D ActiveX control allow you to explore chemistry on the web.<br />
All specifications subject to change without notice. ChemOffice <strong>Ultra</strong> and Pro are Windows only.<br />
http://www.additive-net.de/chemoffice<br />
ChemInfo<br />
ChemFinder<br />
Unser Vertriebsteam steht Ihnen unter: 06172-5905-30 zur Verfügung.<br />
Unseren Produktspezialisten für Computational Chemistry und<br />
ChemInformatics erreichen Sie unter: 06172-5905-21.
ChemOffice WebServer <strong>04</strong><br />
Enterprise Solutions & Chemical Databases<br />
ChemOffice WebServer <strong>04</strong> manages chemical databases and enterprise chemical and biological information applications<br />
using a web browser, ChemDraw Plugin, and Oracle. The complete knowledge management suite.<br />
Application Benefit<br />
MATHEMATICA<br />
The way the world calculates<br />
ORIGIN & ORIGINPRO<br />
Scientific Graphing and Analysis<br />
ChemOffice WebServer<br />
Oracle Cartridge Adds chemically intelligent searching to Oracle; integrates with ChemOffice WebServer solutions.<br />
E-Notebook pages contain Excel spreadsheets, Word documents, ChemDraw drawings and reactions and spectral<br />
data. Can be searched by text, structure or reaction.<br />
Web-enabled lab request, tracking and reporting system with audit trail.<br />
Chemical Informatics<br />
Registration System Assigns corporate registration numbers for compounds based on an organization’s business rules. Includes<br />
duplicate checks with stereochemistry, salt/batch/lot management, data validation and security.<br />
Formulations & Mixtures Uses Registration System to register single molecules, and build and manage formulations from combinations of<br />
these molecules and additives.<br />
CombiChem Enterprise Create a combinatorial library within E-Notebook. The CombiChem module allows users to create separate<br />
Reaction, Reagent, Product and Plate sections to systematically develop and track libraries.<br />
Drug Degradation Maintains full tracking of parents and degradants, including experimental degradation conditions. Full text and<br />
structure searching. Seamless integration with Document Manager and Discovery LIMS.<br />
Inventory Manager Enterprise-scalable systems based on ChemOffice WebServer can be combined with Registration System and<br />
ChemACX Database for complete management of chemical inventories.<br />
Applied BioInformatics<br />
BioAssay HTS Flexible storage, retrieval and analysis of biological data. Designed for complex lead optimization experiments,<br />
the software supports the quick set-up of biological models.<br />
BioSAR Browser Data mining and structure activity relationship analysis program.<br />
Further software for engineering + science More information: http://www.additive-net.de/software<br />
SCIENTIFIC WORKPLACE&WORD<br />
Make creating mathematical<br />
documents easier<br />
CONCEPTDRAW MINDMAP ®<br />
Software for mind mapping, brainstorming<br />
and visual thinking<br />
GAUSS<br />
Advanced Mathematical and<br />
Statistical System<br />
MUPAD PRO<br />
The open Computer Algebra System
Spartan ´02<br />
Spartan´02 is your complete molecular modeling environment. A full range<br />
of modern molecular mechanics and quantum chemical models tuned for<br />
high performance on Intel and AMD based PCs and driven by an incredibly<br />
powerful but user-friendly graphical interface.<br />
Spartan'02 has a single, fully-featured GUI that many consider to be the best<br />
in the business. In very little time, you can build and manipulate molecules,<br />
run molecular mechanics and quantum chemical calculations, display your<br />
results in graphical form and address your chemistry.The GUI provides tautomer<br />
identification, biopolymer models, 2D plots from spreadsheets,<br />
nucleotide builder, visualization of ionization potential surface, and animations.<br />
Spartan'02 provides a wide range of computational methods in order<br />
to address the needs of educators, bench chemists, and professional molecular<br />
modelers.All methods are easily accessed via Spartan's seamless graphical<br />
interface, putting real computational power just a few clicks away.<br />
Tasks performed by Spartan'02 for Windows:<br />
• Energy: Determine total energy (Hartree-Fock, density functional,<br />
Møller-Plesset, advanced correlated), heat of formation (semi-empirical)<br />
or strain energy (molecular mechanics).<br />
• Equlibrium Geometry: Determine equilibrium geometry.<br />
• Transition State Geometry: Determine transition-state geometry.<br />
• Frequency and Intensity: Calculate normal-mode vibrational<br />
frequencies and intensities. Useful not only for calculation of vibrational<br />
spectra but also to establish whether or not a geometry corresponds to<br />
Gaussian03 and GaussView 3.0<br />
Gaussian 03 and GaussView 3.0 expanding the limits of<br />
computational chemistry<br />
Gaussian 03 is the latest in the Gaussian series of electronic structure programs.<br />
Gaussian predicts the energies, molecular structures, and vibrational<br />
frequencies of molecular systems, along with numerous molecular properties<br />
derived from these basic computation types. Gaussview 3.0 is the<br />
full-featured graphical user interface for Gaussian 03.<br />
Investigating the Reactivity and Spectra of Large Molecules<br />
Traditionally, proteins and other large biological molecules have been out<br />
of the reach of electronic structure methods. However, Gaussian 03’s ONI-<br />
OM method overcomes these limitations. ONIOM first appeared in Gaussian<br />
98, and several significant innovations in Gaussian 03 make it applicable<br />
to much larger molecules.<br />
Studying Periodic Systems<br />
Gaussian 03 expands the range of chemical systems that it can model to<br />
periodic systems such as polymers and crystals via its periodic boundary conditions<br />
(PBC) methods. The PBC technique models these systems as repeating<br />
unit cells in order to determine the structure and bulk properties of the<br />
compound.<br />
an energy minimum or to a transition state.<br />
• Conformation: Search conformation space to determine either lowestenergy<br />
conformer or diverse set of low-energy conformers.<br />
• Energy Profile: Scan one or more geometrical coordinates. Useful to<br />
locate a transition state along a reaction coordinate and to analyze<br />
conformational energy changes.<br />
Some methods:<br />
Reworked ab initio and DFT modules • Molecular mechanics (SYBYL, MMFF)<br />
• Semi-empirical (MNDO, MNDO/d, AM1, PM3 • Hartree-Fock • Density<br />
functional methods (local, EDF1, BP, BLYP, B3LYP) • MP2, MP3, MP4, and<br />
LMP2 • CCSD, CCSD(T) • CIS, CIS(D) • G3, G3(MP2) •QCSD, QCSD(T) • Basis<br />
sets: STO-3G, 3-21G, 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-311G(d), 6-<br />
311+G(d,p), cc-pVTZ • ECPs for heavy elements<br />
Spartan 02 is available for Windows, Mac, Linux and IRIX. The Spartan<br />
Student Edition is available for Windows only.<br />
Planned new Features for Spartan <strong>04</strong> (Windows version available in summer 2003):<br />
1. Ab initio calculation of NMR chemical shifts.<br />
2. A QM/MM procedure specifically for the estimation of solvent effects.<br />
3. A fast density functional module for energies and structures of small molecules.<br />
4. A Database comprising approximately 20,000 common organic molecules. Each archive entry<br />
will contain the name, geometry, gas-phase energy, estimated (aqueous) solvation energy,<br />
HOMO and LUMO energies, dipole moment, electrostatic-fit atomic charges. Access will be implicit<br />
based on structure (SMILES).<br />
The manufactor has announced a big priceincrease for version Spartan <strong>04</strong>.<br />
ADDITIVE advices to buy Spartan 02 Windows/Mac and Spartan 02 Essential<br />
Windows/Mac now with a 3-year service contract which provides a free update for<br />
Spartan <strong>04</strong> as well as all other updates, bug fixes and Software Enhancements<br />
through maintance release.<br />
http://www.additive-net.de/spartan<br />
Predicting Spectra<br />
Gaussian 03 can compute a very wide range of spectra and spectroscopic<br />
properties. These include:<br />
•IR and Raman<br />
• Pre-resonance Raman<br />
• UV-Visible<br />
• NMR<br />
• Vibrational circular dichroism (VCD)<br />
• Electronic circular dichroism (ECD)<br />
• Optical rotary dispersion (ORD)<br />
• Harmonic vibration-rotation coupling<br />
• Anharmonic vibration and vibration-rotation coupling<br />
• g tensors and other hyperfine spectra tensors<br />
<strong>Modeling</strong> Solvent Effects on Reactions and Molecular Properties<br />
Gaussian 03 offers the Polarizable Continuum Model (PCM) for modeling<br />
system in solution.<br />
• Excitation energies and related properties of excited states can be<br />
calculated in the presence of a solvent.<br />
• NMR spectra and other magnetic properties.<br />
• Vibrational frequencies, IR and Raman spectra, and other properties<br />
computed via analytic second derivatives of the energy.<br />
• Polarizabilities and hyperpolarizabilities.<br />
http://www.additive-net.de/gaussian