Relevant bibliographies by topics / CBS-QB3 calculations

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Academic literature on the topic 'CBS-QB3 calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 18 February 2022

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Journal articles on the topic "CBS-QB3 calculations"

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Charaya, Sumit, and Joseph W. Bozzelli. "Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals." Thermo 1, no. 1 (2021): 15–31. http://dx.doi.org/10.3390/thermo1010002.

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Structures, thermochemical properties, bond energies, and internal rotation potentials of acetic acid hydrazide (CH3CONHNH2), acetamide (CH3CONH2), and N-methyl acetamide (CH3CONHCH3), and their radicals corresponding to the loss of hydrogen atom, have been studied. Gas-phase standard enthalpies of formation and bond energies were calculated using the DFT methods B3LYP/6-31G(d,p), B3LYP/6-31G(2d,2p) and the composite CBS-QB3 methods employing a series of work reactions further to improve the accuracy of the ΔHf°(298 K). Molecular structures, vibration frequencies, and internal rotor potentials
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Sirjean, Baptiste, René Fournet, Pierre-Alexandre Glaude, and Manuel F. Ruiz-López. "Extension of the composite CBS-QB3 method to singlet diradical calculations." Chemical Physics Letters 435, no. 1-3 (2007): 152–56. http://dx.doi.org/10.1016/j.cplett.2006.12.055.

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Lee, Richard, Paul JA Ruttink, Peter C. Burgers, and Johan K. Terlouw. "The water elimination from the ethyl acetate radical cation — Answers from theory to a longstanding mechanistic problem." Canadian Journal of Chemistry 83, no. 11 (2005): 1847–63. http://dx.doi.org/10.1139/v05-199.

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Previous experimental studies of the water elimination from ionized ethyl acetate (EA-1) and its enol, CH2=C(OH)OC2H5·+ (EA-2), provide no mechanistic proposals, but note that the reaction is complex because all hydrogen atoms and both oxygen atoms participate. Loss of H2O is the predominant process observed for the metastable ions, yielding ionized methyl vinyl ketone, CH3C(=O)CH=CH2·+ (MVK), as the product ion. Metastable keto-alcohol ions CH3C(=O)CH2CH2OH·+ (HB-1) also abundantly lose H2O, yielding MVK at the thermochemical threshold. Using the CBS-QB3 model chemistry and complementary RRKM
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Sirjean, B., P. A. Glaude, M. F. Ruiz-Lopez, and R. Fournet. "Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations." Journal of Physical Chemistry A 110, no. 46 (2006): 12693–704. http://dx.doi.org/10.1021/jp0651081.

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Dutton, Andrew S., Jon M. Fukuto, and Kendall N. Houk. "Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations." Inorganic Chemistry 44, no. 21 (2005): 7687–88. http://dx.doi.org/10.1021/ic051423a.

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Dutton, Andrew S., Jon M. Fukuto, and Kendall N. Houk. "Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations." Inorganic Chemistry 44, no. 11 (2005): 4024–28. http://dx.doi.org/10.1021/ic048734q.

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7

Ball, David W. "Heats of formation and vibrational spectra of two isomers of S2F2. G2, G3, and CBS-QB3 calculations." Journal of Molecular Structure: THEOCHEM 676, no. 1-3 (2004): 15–18. http://dx.doi.org/10.1016/j.theochem.2003.10.068.

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8

Saheb, Vahid, and Aidin Bahadori. "Theoretical studies on the kinetics of the hydrogen-abstraction reactions from 1,3,5-trioxane and 1,4-dioxane by OH radicals." Progress in Reaction Kinetics and Mechanism 45 (January 2020): 146867831989925. http://dx.doi.org/10.1177/1468678319899252.

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Theoretical investigations have been performed on the kinetics of bimolecular hydrogen-abstraction reactions of 1,3,5-trioxane and 1,4-dioxane cyclic ethers with OH radicals. Hydrogen abstraction from both axial and equatorial positions of 1,3,5-trioxane and 1,4-dioxane was considered. Optimization of the structures, and the calculation of energies, vibrational frequencies and moments of inertia for all the stationary points including reactants, hydrogen-bonded complexes, transition states and products were carried out using density functional theory at the M06-2X level together with the MG3S
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Zhou, Xin, David A. Hrovat, Rolf Gleiter, and Weston Thatcher Borden. "Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations." Molecular Physics 107, no. 8-12 (2009): 863–70. http://dx.doi.org/10.1080/00268970802672650.

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10

Irving, Kenneth, Martina Kieninger, and Oscar N. Ventura. "Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X = H, O, and Cl) Using DFT and CCSD(T) Methods." Journal of Chemistry 2019 (February 26, 2019): 1–23. http://dx.doi.org/10.1155/2019/4057848.

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The performance of a group of density functional methods of progressive complexity for the description of the ClO bond in a series of chlorine oxides was investigated. The simplest ClO radical species and the two isomeric structures XClO/ClOX for each X = H, Cl, and O were studied using the PW91, TPSS, B3LYP, PBE0, M06, M06-2X, BMK, and B2PLYP functionals. Geometry optimizations and reaction enthalpies and enthalpies of formation for each species were calculated using Pople basis sets and the (aug)-cc-pVnZ Dunning sets, with n = D, T, Q, 5, and 6. For the calculation of enthalpies of formation
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Dissertations / Theses on the topic "CBS-QB3 calculations"

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Karapanayiotis, Thanassis, G. Dimopolos-Italiano, Richard D. Bowen, and J. K. Terlouw. "Reactions of Ionised Pryridazine, 2-Aminopyrazine and 2-Aminopyridine and their a-Distonic Isomers." 2004. http://hdl.handle.net/10454/3659.

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No<br>The reactions of ionised pyridazine, aminopyrazine and aminopyridine and the corresponding ¿-distonic ions are examined by a combination of tandem mass spectrometric techniques, including analysis of metastable ion (MI), collision induced dissociation and neutralisation¿reionisation mass spectra (NRMS). Further insight into the relative stability and energy barriers towards tautomerism of each ionised heterocycle with its ¿-distonic isomer is obtained by computational methods. In all these systems, both the conventional radical-cation and the ¿-distonic tautomer are stable species which
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Conference papers on the topic "CBS-QB3 calculations"

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Shafagh, Ida, Kevin J. Hughes, Mohamed Pourkashanian, and Alan Williams. "Investigation Into Bio-Aviation Reaction Mechanisms Using Quantum Mechanical Methods." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-67512.

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Using high level model chemistries the C-C and C-H bond dissociation energies for methyl butanoate molecule (MB) were estimated using the Gaussian 03 program at the CBS-QB3 level of calculations. This consequently located the weaker bonds more likely to break. Thermal decomposition of MB over the temperatures 500 to 2000 K was theoretically studied and the rate constants for these channels were calculated. Crucial reactions in combustion, among which there are reactions of the fuel molecule with flame reactive radicals OH and CH3, were studied and the barrier heights for reactions including di
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Shafagh, I., K. J. Hughes, M. Pourkashanian, and A. Williams. "Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-11255.

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Using Gaussian 03 [1] program the electronic structure of the C-14 methyl ester, C14H28O2 (methyl tridecanoate), one of the components of biodiesel and the species involved in the unimolecular and bimolecular decompositions of it were estimated. For the electronic calculations the density functional theory (DFT) at B3LYP/6-311G(d, p) level and complete basis set (CBS-QB3) were applied. Using the KHIMERA program [2], contributions from energies, harmonic vibrational frequencies and moments of inertia were utilized to construct modified Arrhenius rate expressions for bimolecular reactions. C7H14
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