Abstract
The performance of G2(MP2) and G2(MP2,SVP) theories for molecules containing third-row nontransition elements Ga−Kr is assessed. The average absolute deviation from experiment for 40 test energies is 1.92 kcal/mol for both methods compared to 1.37 kcal/mol for G2 theory. Four density functional theories (BPW91, BLYP, B3PW91, and B3LYP) are also assessed for the 40 test energies and found to have average absolute deviations of 3.58, 4.75, 2.03, and 2.62 kcal/mol, respectively. The B3PW91 density functional theory gives the best agreement with experiment in contrast to first- and second-row systems, where B3LYP does better than B3PW91. Of the four density functional methods, the B3PW91 method gave the best agreement with experiment for geometries and is about as accurate as second-order perturbation theory.
Keywords
Density functional theoryChemistryPerturbation theory (quantum mechanics)GaussianMoleculeAbsolute deviationPerturbation (astronomy)Computational chemistryOrder (exchange)Atomic physicsPhysicsQuantum mechanicsStatisticsMathematicsOrganic chemistry
Affiliated Institutions
Related Publications
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
A set of 146 well-established ionization potentials and electron affinities is presented. This set, referred to as the G2 ion test set, includes the 63 atoms and molecules whose...
Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density-functional theory with ‘‘gradient corrected’’ exchange-...
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
In an earlier paper [A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], Kohn–Sham density-functional calculations of the total atomization energies of the 55 molecules of the Gaussia...
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
In this study, we present conformational energies for a molecular mechanical model (Parm99) developed for organic and biological molecules using the restrained electrostatic pot...
Publication Info
- Year
- 1997
- Type
- article
- Volume
- 101
- Issue
- 46
- Pages
- 8701-8705
- Citations
- 52
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
52
OpenAlex
Cite This
Paul C. Redfern,
Jean‐Philippe Blaudeau,
Larry A. Curtiss
(1997).
Assessment of Modified Gaussian-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga−Kr.
The Journal of Physical Chemistry A
, 101
(46)
, 8701-8705.
https://doi.org/10.1021/jp971491l
Identifiers
- DOI
- 10.1021/jp971491l