return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Geometry data

  1. Experimental Data
    1. Experimental geometry data for a given species.
    2. Experimental internal coordinates by type.
    3. Experimental bond lengths. bond lengths
    4. Experimental bond angles. bond angles
  2. Calculated Data
    1. Calculated geometries.
    2. Calculated rotational constants rotational constants
    3. Calculated moments of inertia moments of inertia
    4. Products of moments of inertia moments of inertia
    5. Basis Set Extrapolations for bond length BSE bond lengths
    6. Just show me a calculated geometry
  3. Comparisons
    1. Compare bonds, angles, or dihedrals for a given molecule. bond lengths bond angles
    2. Compare rotational constants for a given molecule. rotational constants
    3. Compare Point Groups
    4. Compare products of moments of inertia. moments of inertia
  4. Bad Calculations
    1. Bad calculated geometries. bad moments of inertia
  5. Tutorials and Explanations
    1. Calculating one angle from another in symmetric molecules.