The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
http://cccbdb.nist.gov/
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CCCBDB introduction navigation | cccbdb.nist.gov Reviews
https://cccbdb.nist.gov
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
cccbdb.nist.gov
CCCBDB MDL MOL file generator
https://cccbdb.nist.gov/mdlmol1.asp
National Institute of Standards and Technology. NIST Standard Reference Database 101. Input and output files. Links to other sites. NIST policy on privacy, security, and accessibility. Please rate our products. The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce. Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov. MDL MOL file formatted optimized geometries. Please enter the chemical formula(s). Versions 8 and h...
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NIST Chemical Kinetics Database
http://kinetics.nist.gov/kinetics/accessibility.jsp
Rate Our Products and Services. NIST Standard Reference Data Program. NIST Chemistry Web Book. NDRL-NIST Solution Kinetics Database. NIST Computational Chemistry Comparison and Benchmark Database. The NIST Reference on Constants, Units, and Uncertainty. Chemical and Biochemical Reference Data Division. Accessibility information should go here.
Eligible NIST Data | Reference Data Challenge | Devpost
https://nistdata.devpost.com/details/data
This hackathon has ended. Challenges like this one. Forensic investigators, biochemical engineers, environmental researchers, and many other technically trained experts routinely use NIST Standard Reference Data to identify trace chemicals and to design new experiments and products such as pharmaceuticals. Students from high school through graduate school use the same datasets to master the ropes of scientific discovery. CODATA Fundamental Physical Constants (NIST SRD 121):. This resource provides scient...
Scientific C#: OBDotNet Enumerator Workaround
http://sharperscience.blogspot.com/2008/12/obdotnet-enumerator-workaround.html
Tuesday, December 16, 2008. As some of you may have noticed, in the initial release of OBDotNet the enumerator types are not mapped correctly. The proxy classes are generated but the parameter typemaps have a problem and no operators are overloaded. As a temporary fix, this gist contains some extension methods. For enumerating atoms and bonds. I threw this together kind of quickly and only did a little testing, so please email me if you see any bugs. Extension Methods in .NET Framework 2.0 Apps.
Scientific C#: November 2008
http://sharperscience.blogspot.com/2008_11_01_archive.html
Friday, November 21, 2008. ChemSharp - should have googled it first. Then I would have known about this. The safest way to sharpen tungsten without grinding.". Thursday, November 13, 2008. CSInChI v0.5 Released. CSInChI is designed as a stand alone library which is used by ChemSharp but not dependent on the rest of the project. The next few posts will contain examples of how to use this library. More examples are included in the documentation. CSInChI can be downloaded from this link. A recent post to th...
Scientific C#: ChemSharp - should have googled it first
http://sharperscience.blogspot.com/2008/11/chemsharp-should-have-googled-it-first.html
Friday, November 21, 2008. ChemSharp - should have googled it first. Then I would have known about this. The safest way to sharpen tungsten without grinding.". Subscribe to: Post Comments (Atom). Other sites of interest. Drugs and Poisons Blog. Computational Chemistry Comparison and Benchmark DataBase. ChemSharp - should have googled it first. CSInChI v0.5 Released. Languages available for use with the CLR. Science Code .Net and Numerical Recipes. Interop Example: Marshalling Structures To The InC.
Scientific C#: Perfect Female Companion - Powered by C#
http://sharperscience.blogspot.com/2008/12/perfect-female-companion-powered-by-c.html
Wednesday, December 17, 2008. Perfect Female Companion - Powered by C#. I'm going to have to award these guys the Scientific C# project of the year. Le Trung's biggest claim to fame is the technology. He combined his innovative 'Brain' technology by programming in C# and Basic which constantly updates. For the full article. Subscribe to: Post Comments (Atom). Other sites of interest. Drugs and Poisons Blog. Computational Chemistry Comparison and Benchmark DataBase. Perfect Female Companion - Powered by C#.
Scientific C#: Introduction to OBDotNet: Part 1
http://sharperscience.blogspot.com/2008/12/introduction-to-obdotnet-part-1.html
Sunday, December 14, 2008. Introduction to OBDotNet: Part 1. This tutorial is intended for C# developers looking to use OBDotNet to develop chemically aware applications and libraries. It assumes that the reader is familiar with OpenBabel. Or similar cheminformatics toolkits. What follows is an overview of the core classes in the C# bindings for OpenBabel with an eye toward things that may confuse C# programmers who are unfamiliar with SWIG. 1)Download the current release. 1) The openbabel class. SWIG cr...
Rules | Reference Data Challenge | Devpost
https://nistdata.devpost.com/rules
The Official Rules are posted in the Federal Register. And copied below for your convenience. In the unlikely event of a discrepancy, the Federal Register Notice. Is the official documentation of the rules for this Competition. Eligibility Rules for Participating in the Competition. Which maintain a primary place of business in, any of the preceding jurisdictions. An individual, whether participating singly or with a group, must be a citizen or permanent resident of the United States. A Participant shall...
Quantemol-N Tutorial - Quantemol
http://www.quantemol.com/products/quantemol-n/quantemol-n-tutorial
CH4 & SF6. Ar & Air plasma chemistry. How To Get Here. Photo report Q-Workshop 2015. Q-Workshop in Seoul 2015. Setting up a calculation using Quantemol-N has been designed to be as easy as possible. With just a small effort, complex calculations can be run, using information often available in online databases (for example, the geometry of the molecule in question). This tutorial aims to guide the user through the setup panes in QN, and to provide a better understanding of what is happening. Which provid...
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CCCBDB introduction navigation
Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology. All data for one species. Same bond/angle many molecules. Internal Coordinates by type. Products of moments of inertia. Show me a calculated geometry. Products of moments of inertia. Bad moment of inertia. Ionization changes point group. One molecule all properties. One property a few molecules. Internal Coordinates by type. Molecules with good enthalpy. Enthalpy at 0 Kelvin. H bond with counterpoise.
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Becca's Blog | On the Journey
The Voyage of the Dawn Treader. I thought I had all the right answers. I had no idea that I was really selfish, small-souled, and hard-hearted. By His incredible tender grace and the power of His Spirit at work in me, God has been in the process of working deep change in me since that year. My life is an adventure every day! 5 responses to this post. Posted by Althea on May 21, 2010 at 6:42 pm. I’m glad you have this, Becca! Posted by Mandy on June 4, 2010 at 6:14 pm. Becca, I am super excited about this!
