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
- What's a hartree?
- What's a cm-1?
- What's a Debye?
- 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
- part 1
- part 2
- 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 Computational Chemistry Group website)
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.