Active space and basis set effects in CASPT2 models of the 1,3-butadiene-ethene cycloaddition and the 1,3-butadiene dimerization
Author:
Affiliation:
1. School of Chemistry, Monash University; Clayton Victoria 3800 Australia
2. Australian National University Supercomputer Facility, The Australian National University; Acton ACT 2601 Australia
Publisher
Wiley
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/qua.24933/fullpdf
Reference73 articles.
1. A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses
2. Dimerization of butadiene
3. The Mechanism of the Diels-Alder Reaction. The Stereochemistry of the endo-exo Isomerization of the Adducts of Cyclopentadiene with Acrylic and Methacrylic Esters1
4. Mechanism of the Diels—Alder Reactions of Butadiene
5. The mechanism of the Diels-Alder reaction
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1. Application of Multiconfiguration Pair-Density Functional Theory to the Diels–Alder Reaction;The Journal of Physical Chemistry A;2022-11-16
2. Alkylperoxyl spin adducts of pyrroline-N-oxide spin traps: Experimental and theoretical CASSCF study of the unimolecular decomposition in organic solvent, potential applications in water;Journal of Physical Organic Chemistry;2017-01-12
3. The IPEA dilemma in CASPT2;Chemical Science;2017
4. A theoretical study of an electronically mismatched Diels–Alder cycloaddition;RSC Advances;2017
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