Symmetry, Radical Ions, and Butadienes: Exploring the Limits of Density Functional Theory
- 2 August 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (35) , 8236-8240
- https://doi.org/10.1021/jp011336d
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding EnergiesThe Journal of Physical Chemistry A, 1998
- Chemical Reaction Theory: Summarizing RemarksFaraday Discussions, 1998
- Conformational Information from Vibrational Spectra of Styrene, trans-Stilbene, and cis-StilbeneThe Journal of Physical Chemistry A, 1997
- The C4H4•+ Potential Energy Surface. 3. The Reaction of Acetylene with Its Radical CationThe Journal of Physical Chemistry A, 1997
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formationThe Journal of Chemical Physics, 1997
- Calculated Gas-Phase Acidities Using Density Functional Theory: Is It Reliable?The Journal of Physical Chemistry, 1996
- Electron Affinity of Hydrogen Peroxide and the [H2,O2]•- Potential Energy Surface. A Comparative DFT and ab Initio StudyThe Journal of Physical Chemistry, 1996
- Pathways and Dynamics of Dissociation of Ionized (H2O)2The Journal of Physical Chemistry, 1995
- Density Functional Theory Isotope Effects and Activation Energies for the Cope and Claisen RearrangementsJournal of the American Chemical Society, 1994
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991