Performance of the major semiempirical, ab initio, and DFT methods for isomerization enthalpies of linear to branched heptanes.

scientific article published on 16 March 2016

Performance of the major semiempirical, ab initio, and DFT methods for isomerization enthalpies of linear to branched heptanes. is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1080/10934529.2016.1141626
P698PubMed publication ID26979512

P2093author name stringSierra Rayne
Kaya Forest
P2860cites workGaussian-4 theoryQ28291861
Stereoelectronic Substituent Effects in Saturated Main Group Molecules:  Severe Problems of Current Kohn-Sham Density Functional TheoryQ40255541
Computational methods in organic chemistry. 3. Correction of computed enthalpies for multiple conformationsQ46793128
Computational methods in organic thermochemistry. 1. Hydrocarbon enthalpies and free energies of formation.Q51626298
How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical MethodsQ56020681
How Accurate Are DFT Treatments of Organic Energies?Q57742951
Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy DifferencesQ57743025
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinitiesQ58738760
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theoryQ58738838
P433issue7
P1104number of pages5
P304page(s)583-587
P577publication date2016-03-16
P1433published inJournal of Environmental Science and Health. Part A: Toxic Hazardous Substances and Environmental EngineeringQ15749500
P1476titlePerformance of the major semiempirical, ab initio, and DFT methods for isomerization enthalpies of linear to branched heptanes.
P478volume51

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Q52567578Iodine-catalyzed isomerization of dimethyl muconate.cites workP2860

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