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Atoms and Molecules
This side is an electronic textbook with the contents about the construction of the atomic shells and the molecular orbital under the quantum-mechanical considerations. It is concerned especially on chemical aspects, like chemical bond and formation of the che... [Detailed information]
International Journal of Quantum Chemistry (-1995)
Website of the journal International Journal of Quantum Chemistry. [Detailed information]
International Journal of Quantum Chemistry (1996-)
Atomic Reference Data for Electronic Structure Calculations
This database provided by the National Institute of Standards and Technology (NIST) contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory. Data have been ge... [Detailed information]
NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB)
The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals of the collection are 1) to provide a benchmark set of molecules for the eval... [Detailed information]
A Brief Review of Elementary Quantum Chemistry
This website gives an overview of quantum chemistry in an online book like form. The most useful formulae with their brief description are available in corresponding chapters. You can find physical and mathematical background of quantum mechanics, Schrödinger... [Detailed information]
SHMO: The Simple Hückel Molecular Orbital Theory Calculator
SHMO is an interactive program (Java Applet) to perform electronic structure calculations of a molecule within the Simple Hückel Molecular Orbital approximations. The user can sketch the desired structure and after optimization can view energy levels, ... [Detailed information]
