- Quantities that can be calculated from wave packet molecular dynamics.
- Geometries of primary, secondary, and tertiary-substituted carbon
- Energetics and geometries of double and triple bonds
- Energy differences between conformers examined. Gauche butane is not a local minimum, and is constrained at .
- Hydrocarbon and protonated species bond dissociation energies.
- Dissociation energies.
- eFF computed Hugoniot curve.
- Core-hole lifetimes are on the correct time scale.
- In eFF, core hole shows strong relaxation even before it is filled.
- eFF computed valence ionization potentials are close to ones estimated by Hartree-Fock (corrected energies, see text).
- eFF underbinds core electrons, making less energy available for Auger decay.
- Comparison of Hartree-Fock orbital energies with vertical ionization potentials from photoelectron spectroscopy [69].
- Parameters in the new eFF, in addition to splines in Table 5.2.
- Polynomial coefficients for quintic splines, .
- Contributions to the dipole moment of hydrogen fluoride.
- New eFF makes cyclic alkanes slightly more planar than they should be.
- New eFF underestimates the magnitude of intermediate range steric repulsions.
- Ionization potentials of first row atoms; HF = Hartree-Fock/6-311g**
- Polarizabilities of first row atoms
- Atom hydride bond dissociation energies and geometries.
- Atom hydride dipole moments; MP2/cc-pvtz dipoles are from the NIST webbook.
- Atom hydride bond pair and lone pair geometry parameters; distances are in bohr and angles are in degrees.
- Bond dissociation and relative conformer energies of ethane, ethylene, and acetylene.
- Absolute energies of ethane, ethylene, acetylene, and related conformers and fragments.
- Bond lengths of ethane, ethylene, acetylene, and related conformers and fragments.
- Bond angles of ethane, ethylene, acetylene, and related conformers and fragments.
- Heteroatom single, double, and triple bonded species bond dissociation energies and bond lengths.
- Comparison of terms and physical effects included in
*ab initio*versus density functional versus electron force field methods. - Key to tested geometries and dissociation energies.
- Uniform electron gas energy versus density for closed-shell packings, with in bohr and the energy per atom in hartrees. We are comparing eFF with exchange to Hartree-Fock energies.
- Uniform electron gas energy versus density for open-shell packings, with in bohr and the energy per atom in hartrees. We are comparing eFF with exchange to Hartree-Fock energies.
- Uniform electron gas energy versus density for closed-shell packings, with in bohr and the energy per atom in hartrees. We are comparing eFF with exchange and correlation to quantum Monte Carlo energies.
- Uniform electron gas energy versus density for open-shell packings, with in bohr and the energy per atom in hartrees. We are comparing eFF with exchange and correlation to quantum Monte Carlo energies.
- Comparison of dissociation energies (kcal/mol) of s-like geometries.
- Comparison of correlation energies (kcal/mol) of s-like geometries.
- Comparison of bond lengths (angstroms) of s-like geometries.
- Comparison of bond length differences (angstroms) upon adding correlation for s-like geometries.
- Comparison of atomic correlation energies.

Julius 2008-04-29