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III.

Calculated data

A.Geometry
 1.Cartesians, bond lengths and angles bond lengths bond angles
 2.Rotation and Moments of Inertia
  a. Rotational Constants rotational constants
  b. Products of moments of inertia moments of inertia
  c.Calculated moments of inertia moments of inertia
  d.Calculated inertial defects
  e.Calculated moments of inertia and eigenvectors
  f.Calculated second moments
 3.Point Group
 4.Bond orders from AIM analysis
 5.Average value of r squared ( <r2> )
B.Vibrations vibrations
 1. Vibrational frequencies
 2. Vibrational frequencies, intensities and reduced masses
 3. Vibrational zero-point energies vibrational zero-point energy
 4.Vibrational scaling factors. vibrational scaling factors
  a.List vibrational scaling factors.
  b.List vibrational scaling factors and their uncertainties.
  c.Calculate a vibrational scaling factor for a given set of molecules.
 5.Lookup molecules by their calculated vibrational frequencies.
 6.Reduced masses.
 7.Compare reduced masses for a given vibrational mode.
 8.Animated vibrational modes.animated vibrational modes
 9.Bad Vibrational Frequency calculations
  a.By comparing HF and MP2 calculations
  b.By comparing with experiment
C.Entropies entropies
 1.Entropies and Integrated Heat Capacities at any temperature using calculated data.
D.Energetics
 1.Energies in hartrees
  a. Energies (equilibrium, no zero-point energy)
  b. Energies (equilibrium, no zero-point energy) with heat correction to 298.15K
 2.Orbital Energies orbital energies
  a. HOMO-LUMO gap
  b. HOMO energy
  c. All Orbital Energies
 3.Barriers to Internal Rotation and Inversion internal rotation
  a. Single species
  b. Compare two or more species
 4.Nuclear repulsion Energies
 5.Correlation Energies
  a. Partial Correlation Energies
E.Electrostatics
  1.Atomic charges
    a. Mulliken charges
    b. chelpg charges
    c. AIM charges
    d. Atom pair charge differences
    e. ESP charges
  2.Dipole moments dipole
    a. Dipole Moment angles
  3.Quadrupole moments quadrupole
  4.Polarizabilities polarizability
  5.Spin <S2>
F.Information about calculations
  1.List showing how many calculations are done by method/basis set.
   a.List showing how many calculations are done by molecule.
  2. Calculations done for a given species.
  3. Number of basis functions used in a given calculation
  4. Calculated Diagnostics
  5. Calculated Electronic State Symmetries
G.Compare calculations
 1.Bond lengths bond lengths
   a.Bond lengths for one type of bond
   b.Selected bonds for several molecules
 2.Compare calculated vibrational intensities vibrations
 3.Compare energy difference of a single point calculation
 4.Compare calculated transition state energies
 5.Compare dipoles calculated from atom charges dipoles
 6.Calculated properties for several species
  a.Energy in hartrees
 7.Compare vibrational frequencies for two calculations vibrations
 8.List of molecules sorted by size, as determined by <r2>
 9.DFT grid fineness comparisons
   a.Energy differences.
   b.Bond length differences.
   c.Point Group differences.
 10.Core correlation comparisons
   a.Energy differences.
   b.Bond length differences.
 11.Polarizability comparison