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Links to other sites relevant to computational chemistry

NIST Chemistry Webbook
Thermochemistry and spectroscopy

NIST Chemical Kinetics Database
A compilation of kinetics data on gas-phase reactions

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  1. Computational Chemistry List
    an independent electronic discussion forum for computational chemistry.
    1. Simplified introduction to ab initio basis sets
      An introduction and description of basis sets used in quantum calculations
  2. EMSL Sites {Environmental Molecular Sciences Laboratory(EMSL) of Pacific Northwest National Laboratory (PNNL)}
    1. Gaussian Basis Set Order Form
      A source of gaussian basis sets
  3. Other Computational Chemistry Sites
    1. IUPAC list of acronyms used in theoretical chemistry
  4. Thermochemistry and Statistical Mechanics information from Thermodynamics Research Laboratory
    1. Thermodynamics Educational Sites
    2. Data and Property Calculation Sites on the Web
  5. GAUSSIAN program information pages
    1. Thermochemistry in GAUSSIAN
  6. Minnesota Database Collection Experimental and Calculated results

NIST Chemistry Webbook
Chemical Informatics Research Group
Chemical Sciences Division
Materieal Measurement Laboratory