Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
出版年份 2010 全文链接
标题
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
作者
关键词
-
出版物
MOLECULAR PHYSICS
Volume 108, Issue 19-20, Pages 2655-2666
出版商
Informa UK Limited
发表日期
2010-09-24
DOI
10.1080/00268976.2010.519729
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- (2010) Jong-Won Song et al. ORGANIC LETTERS
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- (2009) Simone Kossmann et al. CHEMICAL PHYSICS LETTERS
- An efficient algorithm for the density-functional theory treatment of dispersion interactions
- (2009) Jürgen Gräfenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
- (2009) Takeshi Sato et al. JOURNAL OF CHEMICAL PHYSICS
- Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
- (2009) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
- (2009) Michal Pitoňák et al. Journal of Chemical Theory and Computation
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals
- (2009) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†
- (2009) David Gruzman et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) Amir Karton et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) Erin R. Johnson et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- A Hierarchy of Homodesmotic Reactions for Thermochemistry
- (2009) Steven E. Wheeler et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
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- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
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- (2008) Y. Y. Sun et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) Garold Murdachaew et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes
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