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THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS. / Golovin, A.V.; Ponomarev, D. A.; Takhistov, V. V.

In: Journal of Theoretical and Computational Chemistry, Vol. 9, No. Supplementary 1, 2010, p. 125-153.

Research output: Contribution to journal › Article

Harvard

Golovin, AV, Ponomarev, DA & Takhistov, VV 2010, 'THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS', Journal of Theoretical and Computational Chemistry, vol. 9, no. Supplementary 1, pp. 125-153. https://doi.org/DOI: 10.1142/S0219633610005529

APA

Golovin, A. V., Ponomarev, D. A., & Takhistov, V. V. (2010). THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS. Journal of Theoretical and Computational Chemistry, 9(Supplementary 1), 125-153. https://doi.org/DOI: 10.1142/S0219633610005529

Vancouver

Golovin AV, Ponomarev DA, Takhistov VV. THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS. Journal of Theoretical and Computational Chemistry. 2010;9(Supplementary 1):125-153. https://doi.org/DOI: 10.1142/S0219633610005529

Author

Golovin, A.V. ; Ponomarev, D. A. ; Takhistov, V. V. / THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS. In: Journal of Theoretical and Computational Chemistry. 2010 ; Vol. 9, No. Supplementary 1. pp. 125-153.

BibTeX

@article{c05a4d7eb5714f5cb83a94f127ee4bec,
title = "THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: {"}QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS",
abstract = "Analysis of theoretical enthalpies of formation for about 300 molecules and their fragments (free radicals, biradicals, and ions) was performed to show that the results of semiempirical, DFT, and ab initio methods must be taken with great caution. A brief review of the authors' alternative empirical methodologies for calculation of enthalpies of formation for molecules (enthalpic shift procedure) and free radicals (enthalpies of isodesmic reactions) is given.",
keywords = "Enthalpy of formation, molecules, free radicals, ions",
author = "A.V. Golovin and Ponomarev, {D. A.} and Takhistov, {V. V.}",
year = "2010",
doi = "DOI: 10.1142/S0219633610005529",
language = "не определен",
volume = "9",
pages = "125--153",
journal = "Journal of Theoretical and Computational Chemistry",
issn = "0219-6336",
publisher = "WORLD SCIENTIFIC PUBL CO PTE LTD",
number = "Supplementary 1",

}

RIS

TY - JOUR

T1 - THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS

AU - Golovin, A.V.

AU - Ponomarev, D. A.

AU - Takhistov, V. V.

PY - 2010

Y1 - 2010

N2 - Analysis of theoretical enthalpies of formation for about 300 molecules and their fragments (free radicals, biradicals, and ions) was performed to show that the results of semiempirical, DFT, and ab initio methods must be taken with great caution. A brief review of the authors' alternative empirical methodologies for calculation of enthalpies of formation for molecules (enthalpic shift procedure) and free radicals (enthalpies of isodesmic reactions) is given.

AB - Analysis of theoretical enthalpies of formation for about 300 molecules and their fragments (free radicals, biradicals, and ions) was performed to show that the results of semiempirical, DFT, and ab initio methods must be taken with great caution. A brief review of the authors' alternative empirical methodologies for calculation of enthalpies of formation for molecules (enthalpic shift procedure) and free radicals (enthalpies of isodesmic reactions) is given.

KW - Enthalpy of formation

KW - molecules

KW - free radicals

KW - ions

U2 - DOI: 10.1142/S0219633610005529

DO - DOI: 10.1142/S0219633610005529

M3 - статья

VL - 9

SP - 125

EP - 153

JO - Journal of Theoretical and Computational Chemistry

JF - Journal of Theoretical and Computational Chemistry

SN - 0219-6336

IS - Supplementary 1

ER -

ID: 5287079