Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases-Reference-Cited by-同舟云学术

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

Published:2006-08-12 Issue:35 Volume:110 Page:10478-10486
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zhao Yan¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0630626

Reference81 articles.

1. A correlation-energy density functional for multideterminantal wavefunctions

2. The combination of density functional theory with multi-configuration methods – CAS-DFT

3. CAS-DFT based on odd-electron density and radical density

4. DFT calculations of correlation energies for excited electronic states using MCSCF wave functions

Cited by 190 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Benchmarking Modern Density Functionals for Broad Applications in Chemistry;Comprehensive Computational Chemistry;2024

2. Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules;International Journal of Molecular Sciences;2022-11-25

3. Alkyne-Allene Transformation: Density Functional and in silico Studies of 5-bromo-1-(Propargyl)-7-azabenzimidazole and its 1,2-propadiene Analogue;Chemistry Africa;2022-11-16

4. Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database;Journal of Chemical Theory and Computation;2022-09-13

5. Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization;The Journal of Physical Chemistry Letters;2022-07-21