Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
July 12, 2007Theoretical Chemistry AccountsOpen Access

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

View Full Paper
Ask AI
Bookmark
Share

Authors

YZYan ZhaoXihua UniversityDonald G. TruhlarDonald G. TruhlarButler University

Discussion

Loading...

Member takes

Implication

Key Points

Key points are not available for this paper at this time.

Cite This Study

Zhao et al. (2007) studied this question.

synapsesocial.com/papers/69d6890b2c8f994bcf1f2eaahttps://doi.org/10.1007/s00214-007-0310-x
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Assessment 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 Bases2006 · 197 citations
  2. 2Quadratic configuration interaction. A general technique for determining electron correlation energies1987 · 4,559 citations
  3. 3Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/2004 · 271 citations
  4. 4How Well Can New-Generation Density Functionals Describe Protonated Epoxides Where Older Functionals Fail?2006 · 40 citations
  5. 5Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions2005 · 273 citations