✦ LIBER ✦

An improved B3LYP method in the calculation of organic thermochemistry and reactivity

✍ Scribed by Lu, Lilin; Hu, Hui; Hou, Hua; Wang, Baoshan

Book ID: 120231809
Publisher: Elsevier
Year: 2013
Tongue: English
Weight: 586 KB
Volume: 1015
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2013.04.009

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical Calculation of Jet Fuel Ther

Theoretical Calculation of Jet Fuel Thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods

✍ Zehe, Michael J.; Jaffe, Richard L. 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 696 KB

A comparison of the B3LYP and MP2 method

A comparison of the B3LYP and MP2 methods in the calculation of phosphate complexes

✍ V.V. Murashov; J. Leszczynski 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 159 KB

Role of dispersive interactions in the C

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

✍ Civalleri, Bartolomeo; Maschio, Lorenzo; Ugliengo, Piero; Zicovich-Wilson, Claud 📂 Article 📅 2010 🏛 Royal Society of Chemistry 🌐 English ⚖ 263 KB

Chemical reactivity and selectivity usin

Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory

✍ P. Thanikaivelan; J. Padmanabhan; V. Subramanian; T. Ramasami 📂 Article 📅 2002 🏛 Springer 🌐 English ⚖ 151 KB

An improved method for the determination

An improved method for the determination of deuterium in organic compounds

✍ Frank Eisenberg Jr. 📂 Article 📅 1966 🏛 Elsevier Science 🌐 English ⚖ 347 KB

The assay of deuterium in organic compounds has heretofore been based on combustion followed by reduction of the resultant D,O to deuterium, which is then measured in the mass spectrometer. Certain limitations in methods (1, 2) employing the combustion principle have led to consideration of another

Conjugated nitroalkenes in cycloaddition

Conjugated nitroalkenes in cycloaddition reactions. 17*. Mechanism of (2+3) cycloaddition between (E)-3,3,3-trifluoro-1-nitroprop-1-ene and (Z)-N-methyl-C-phenylnitrone in the light of reactivity indices theory and B3LYP/6-31G* calculations

✍ Jasiński, R.; Socha, J.; Barański, A. 📂 Article 📅 2013 🏛 Springer US 🌐 English ⚖ 700 KB