## VII. |

# CCCBDB Units and Tutorials

## A. Choose Units

- Choose energy units
- Choose polarizability units
- Choose rotational constant units
- Choose bond length units
- Choose dipole and quadrupole units
- Choose moment of inertia units

## B. Unit Explanations

## C. Explanations

- Why scale vibrational frequencies?
- Internal rotation of a methyl group
- Calculating an Enthalpy of formation
- Vertical versus adiabatic ionzation energies.
- A glossary of computational terms.
- A brief description of the thermochemical quantities and methods.
- Two lectures on
*Extracting Thermochemical Information from ab Initio Data* - Calculating one angle when another is known in a symmetric molecule
- Contributions to entropy from different configurations
- The number of constants needed to specify the dipole or quadrupole in various point groups.
- Tutorial on Electric Quadrupole Moments (primitive, traceless, effective)
- Vibrational Zero-Point Energy
- Want other tutorials?

## D. Forms for calculations and conversions

- Form for calculating an enthalpy of formation using a reaction
- Form for calculating the integrated heat capacity
- Form for converting between moments of inertia and rotational constants
- Perl script and information for computing ideal-gas thermodynamic functions from a Gaussian frequency calculation (From the NIST Chemical Informatics Research Group)

## E. Reaction Suggestions

- Isodesmic reaction product suggestions You enter reactants and this page suggests products to form an isodesmic reaction.
- Suggestions for species with well defined experimental enthalpies of formation
- Binary decomposition search. Given "A" what are possible products "B" and "C" and their relative enthalpies.