Результаты исследований: Научные публикации в периодических изданиях › статья
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.
в: Journal of Theoretical and Computational Chemistry, Том 9, № Supplementary 1, 2010, стр. 125-153.Результаты исследований: Научные публикации в периодических изданиях › статья
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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