Small Representative Benchmarks for Thermochemical Calculations
- 25 September 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 107 (42) , 8996-8999
- https://doi.org/10.1021/jp035287b
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3The Journal of Physical Chemistry A, 2003
- Adiabatic Connection for KineticsThe Journal of Physical Chemistry A, 2000
- Assessment of Gaussian-3 and density functional theories for a larger experimental test setThe Journal of Chemical Physics, 2000
- An accurate density functional method for the study of magnetic properties: the PBE0 modelPublished by Elsevier ,1999
- Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functionalThe Journal of Chemical Physics, 1999
- Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinitiesThe Journal of Chemical Physics, 1998
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW modelsThe Journal of Chemical Physics, 1998
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formationThe Journal of Chemical Physics, 1997
- Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsThe Journal of Physical Chemistry, 1994
- Gaussian-2 theory for molecular energies of first- and second-row compoundsThe Journal of Chemical Physics, 1991