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J-GLOBAL ID：200902262604315995   Reference number：06A0680961

Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences

多くの密度汎関数理論による方法は大型炭化水素異性体の信頼性あるエネルギー差を示すのに失敗する

Author (4)： SCHREINER Peter R. (Justus-Liebig Univ. Giessen, Giessen, DEU) ,  FOKIN Andrey A. (Justus-Liebig Univ. Giessen, Giessen, DEU) ,  PASCAL Robert A., Jr. (Princeton Univ., New Jersey) ,  DE MEIJERE Armin (Georg-August Univ. Goettingen, Goettingen, DEU)
Material： Organic Letters  (Org Lett)
Volume： 8  Issue： 17  Page： 3635-3638  Publication year： Aug. 17, 2006 
JST Material Number： W1171A  ISSN： 1523-7060  CODEN： ORLEF7  Document type： Article
Article type： 短報  Country of issue： United States (USA)  Language： ENGLISH (EN)

Thesaurus term： *hydrocarbon ,...

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JST classification (2)： Aliphatic compounds in general  (CF03010X) ,  Electronic structure of molecules  (BH05010Q)

Substance index (39)： (1aα,3aα,4aα,4bα,4cβ,4dβ)-1α,4α,2α,3α-[1,2]Ethanediylidenedecahydrocyclopenta[cd]cyclopropa[gh]pentalene ,  (1α,3α,5α,7α)-2,4,6,8-Cyclobutane-1α,2α,3α,4α-tetrayltricyclo[5.1.0.0^3,5]octane ,  (1α,2α,4α,5α,7α,8α)-3,6,9-(Cyclopropane-1α,2α,3α-triyl)tetracyclo[6.1.0.0^2,4.0^5,7]nonane ,  1α,2α,3α,4α-[1,2]Ethanediylidene-1,2,2aα,3,4,4aα,6aα,6bα-octahydrocyclopenta[cd]pentalene ,  (1α,2α,3α,4α,9α,10α,11α,12α)-Pentacyclo[7.3.0.0^2,10.0^3,11.0^4,12]dodecane-6-ene ,  (1β,6β)-2α,5α,9α,10α-[1,2]Ethanediylidenebicyclo[4.2.2]deca-3,7-diene ,  (1α,2α,3β,6α,7α,8α,9β)-Pentacyclo[5.4.1.0^2,6.0^3,9.0^8,12]dodecane-4,10-diene ,  (1α,7α)-2,3β,6β,10β-[1,2]Ethanediylidenebicyclo[5.3.0]deca-4,8-diene ,  (1α,2β,3α,6α,7β,8α)-Pentacyclo[6.2.1.1^3,6.0^2,7.0^11,12]dodecane-4,9-diene ,  3α,6α,9α-(Cyclopropane-1,2,3-triyl)-1,4,7-cyclononatriene ,  3α,10α,6α,9α-[1,2]Ethanediylidene-1,4,7-cyclodecatriene ,  3α,6α,9α,10α-[1,2]Ethanediylidene-1,4,7-cyclodecatriene ,  (1β,4β,7β,8β)-Tetracyclo[6.2.2.0^1,4.0^3,7]dodecane-5,9,11-triene ,  Tetracyclo[6.4.0.0^2,12.0^5,9]dodecane-3,6,10-triene ,  (1α,2β,9α)-Tetracyclo[7.2.1.0^2,6.0^5,12]dodecane-3,7,10-triene ,  2,3:5,6-Diethenobicyclo[2.2.2]octa-7-ene ,  (4aR)-5β,6β,9β-Metheno-4aα,6,9,9aα-tetrahydro-5H-benzocycloheptene ,  (4aS)-5β,6β,9β-Metheno-4aβ,6,9,9aβ-tetrahydro-5H-benzocycloheptene ,  (1α,4β,7α,10β)-Tricyclo[5.5.0.0^4,10]dodeca-2,5,8,11-tetraene ,  2aα,4aα,8aα,8bα-Tetrahydrocyclopenta[cd]azulene ,  2aα,4aα,8aα,8bβ-Tetrahydrocyclopenta[cd]azulene ,  2aα,4aβ,8aα,8bα-Tetrahydrocyclopenta[cd]azulene ,  2aβ,4aα,8aα,8bα-Tetrahydrocyclopenta[cd]azulene ,  (1β,2α,7β,10α)-Tricyclo[5.5.0.0^2,10]dodecane-3,5,8,11-tetraene ,  (1α,2Z,4α,5Z,7α,8α,9Z)-Tricyclo[5.3.2.0^4,8]dodecane-2,5,9-triene ,  (3Z,7Z,9Z,11Z)-Tricyclo[4.2.2.2^2,5]dodeca-3,7,9,11-tetraene ,  4aα,4bβ,8aβ,8bα-Tetrahydrobiphenylene ,  4aα,4bα,8aα,8bα-Tetrahydrobiphenylene ,  (2Z,4Z,7Z,9Z)-Bicyclo[4.2.2]deca-2,4,7,9-tetraene ,  1,2-Bis(2,4-cyclopentadienyl)ethene ,  7-(2,4-Cyclopentadienyl)-1,3,5-cycloheptatriene ,  (2Z,4E,9Z,11Z)-Bicyclo[6.2.2]dodeca-2,4,9,11-tetraene ,  (2Z,4Z,9Z,11Z)-Bicyclo[6.2.2]dodeca-2,4,9,11-tetraene ,  (4aR)-4aα,10aα-Dihydrobenzocyclooctene ,  (4aR)-4aα,10aβ-Dihydrobenzocyclooctene ,  (1Z,3Z,5Z,7Z,9Z,11Z)-1,3,5,7,9,11-Cyclododecahexaene ,  (1E,3Z,5Z,7E,9Z,11Z)-1,3,5,7,9,11-Cyclododecahexene ,  (1E,3Z,5E,7Z,9Z,11Z)-1,3,5,7,9,11-Cyclododecahexaene ,  1,10:2,5:3,12:4,7:6,9:8,11-Hexacyclocyclododecane

Terms in the title (6)： 密度汎関数理論 ,  大型 ,  炭化水素 ,  異性体 ,  エネルギー差 ,  失敗