Computational Chemistry Comparison and Benchmark Database
Computational Chemistry Comparison and Benchmark Database
Computational Chemistry Comparison and Benchmark Database
This note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond
dimers.
Author(s): U.S. Secretary of Commerce on
behalf of the United States of America
This note covers the following topics: Organic Chemistry: organocatalysis,
Bioorganic Chemistry: peptide conformation, Photochemistry and Photobiology:
olefins, vision and switches.
This note
describes the following topics: The Schrodinger equation for N electrons and M
nuclei of a molecule, Time Dependent Methods in Spectroscopy, Molecular
Dynamics, Quantum-Based Theories of Condensed Matter, Stressed-Out Metals,
Modern Electronic Structure Method.
This lecture note
explains the following topics related to Computational Chemistry: Basic Quantum
Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron
Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory,
Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation
Theory, Density Functional Theory, Molecular Properties and NMR Chemical
Shielding.
This note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond
dimers.
Author(s): U.S. Secretary of Commerce on
behalf of the United States of America
This note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of
Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and
Scaling ZPVE’s.
This note covers the following topics: Stretching Interactions,
The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals
Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge
Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of
Formation.