XIX. (I.A.3.)

Index of Properties in the CCCBDB

• Angles
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • converting between angles in a tetravalent center
• Atom Charges
• Atomization Enthalpy
  • atomization enthalpy 0K
  • atomization enthalpy 298.15K
  • experimental atomization enthalpy (298.15K)
• Basis functions used for a calculation
• Barriers to Internal Rotation
  • Calculated
  • comparison between different molecules
  • comparison between experiment and calculated
  • experimental
• Bond Angles
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Bond Dihedrals
  • calculated
  • comparison between experiment and calculated
• Bond Lengths
  • By molecule
    • calculated
    • comparison between experiment and calculated for one molecule
    • experimental for one molecule
    • units
  • By Bond Type
    • comparison between different calculations
    • comparison between experimental and calculated for one bond type
    • experimental bond lengths for one bond type
• Cartesian coordinates
  • calculated
  • experimental
• Charges
  • Mulliken charges
  • ESP Charges
• Degeneracy (Electronic state)
• Diagnostics from calculations
• Dipole moments
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Energy
  • experimental electronic energy levels
  • experimental electronic ground state splittings and degeneracies
  • total electronic calculated energy in hartrees
  • nuclear repulsion energy in hartrees
  • energy units
• Enthalpy
  • Experimental Enthalpy of formation
  • Reaction Enthalpy
  • Enthalpy of formation calculated using semiempirical methods
  • Relative enthalpies of isomers
  • units
• Entropy
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • reaction entropy
  • units
• Geometries
  • Calculated
    • Calculated geometries.
    • Calculated rotational constants
    • Calculated products of moments of inertia
    • Calculated point groups
    • Bad calculated geometries.
  • Comparisons
    • Compare bonds, angles, or dihedrals for a given molecule.
    • Compare rotational constants for a given molecule.
    • Compare Point Groups
    • Compare products of moments of inertia.
  • Experiment
    • Experimental geometry data for a given species.
    • Experimental internal coordinates by type.
    • Experimental bond lengths.
    • Experimental bond angles.
  • Explanations
    • Calculating one angle from another in symmetric molecules.
    • Form for converting between moments of inertia and rotational constants
  • Units
    • bond length units
    • rotational constant units
    • moments of inertia units
• Heat Capacity
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • units
• HOMO energies
• HOMO- LUMO gaps
• Hydrogen-Bonded systems
• Integrated Heat Capacity
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • units
• Internal Rotation
  • Calculated
  • comparison between different molecules
  • comparison between experiment and calculated
  • experimental
• Inertial Defect
  • Calculated inertial defects
• Ionization Energy
  • calculated
  • calculated using Koopman's theorem
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Isodesmic Reactions
  • suggestions for isodesmic reactions
• Isomers
  • relative enthalpies of isomers
  • isomers, isovalent and isoelectronic species
• Koopmans' Theorem Ionization Energies
  • Comparison of Koopman's Theorem for one molecule
  • Comparison of Koopman's Theorem for several molecules
• Moments of inertia
  • calculated
  • experimental
  • units
• Mulliken Charges
• Nuclear Repulsion Energy
• Point Group
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • list of all molecules sorted by point group
  • list of number of molecules in each point group
• Polarizability
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • units
• Products of Moments of Inertia
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Quadrupole moments
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • units
• <r²>
• Reference States
• Rotational Constants
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
  • units
• Spin
• Spin splitting corrections
• Transition States
  • calculated geometries
  • calculated energies
  • calculated vibrational Frequencies
• Vibrational Frequencies
  • calculated
  • comparison between experiment and calculated
  • comparison between experiemnt and calculated for one vibrational mode
  • experimental
• Vibrational Intensities
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Vibrational Reduced Masses
  • calculated
  • comparison between two calculations
• Vibrational Scaling factors
  • List factors.
  • List factors and uncertainties.
  • Calculate a vibrational scaling factor
  • List and set vibrational scaling factors
  • Notes of vibrational scaling factors
• Vibrational Zero-Point Energies
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental
• Zero-Point Energies
  • calculated
  • comparison between different calculations
  • comparison between experiment and calculated
  • experimental