Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
- 9 April 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 4 (5), 751-764
- https://doi.org/10.1021/ct800034c
Abstract
No abstract availableKeywords
This publication has 58 references indexed in Scilit:
- Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei (29Si, 31P, and 33S)The Journal of Physical Chemistry A, 2005
- Metal Ion Modulated Organization and Function of the Langmuir−Blodgett Films of Amphiphilic Diacetylene: Photopolymerization, Thermochromism, and Supramolecular ChiralityThe Journal of Physical Chemistry B, 2004
- Fluorine Hyperfine Splittings in the Electron Spin Resonance (ESR) Spectra of Aromatic Radicals. An Experimental and Theoretical InvestigationThe Journal of Physical Chemistry A, 2003
- Development and validation of reliable quantum mechanical approaches for the study of free radicals in solutionThe Journal of Chemical Physics, 1996
- Structure, Thermochemistry, and Magnetic Properties of Binary Copper Carbonyls by a Density-Functional ApproachThe Journal of Physical Chemistry, 1995
- Structure, epr parameters, and reactivity of organic free radicals from a density functional approachTheoretical Chemistry Accounts, 1995
- Characterization of the potential energy surface of the HO2 molecular system by a density functional approachThe Journal of Chemical Physics, 1994
- Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydridesThe Journal of Chemical Physics, 1993
- Theoretical dipole moment functions of the HF, HCl, and HBr moleculesThe Journal of Chemical Physics, 1980
- Mid- and Far-Infrared Spectra of HF and DF in Rare-Gas MatricesThe Journal of Chemical Physics, 1971