메뉴 건너뛰기




Volumn 113, Issue 29, 2009, Pages 8434-8447

Benchmark thermochemistry of the CnH2n+2 alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ALKANE ISOMERS; ATOMIZATION ENERGIES; BEST ESTIMATES; BRANCHED ALKANES; DENSITY-FUNCTIONAL METHODS; FUNCTIONALS; HEAT CONTENTS; HEATS OF FORMATION; ISOBUTANE; ISODESMIC; ISOHEPTANE; ISOHEXANE; ISOPENTANE; N-BUTANE; N-HEPTANE; N-HEXANE; N-OCTANE; N-PENTANE; NEOHEXANE; NEOPENTANE; POSTERIORI;

EID: 67650854413     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904369h     Document Type: Article
Times cited : (134)

References (109)
  • 2
    • 67650881221 scopus 로고    scopus 로고
    • see also
    • see also http://www.iupac.org/projects/2003/2003024-1-100.html.
  • 17
    • 67650862091 scopus 로고    scopus 로고
    • One of us (J.M.L.M.), some years back, received a referee report containing the puzzling statement: Recently evidence has been accumulating that popular DFT methods are not size-consistent. With the benefit of hindsight, this appears to have been an allusion to the problem discussed in the text.
    • One of us (J.M.L.M.), some years back, received a referee report containing the puzzling statement: "Recently evidence has been accumulating that popular DFT methods are not size-consistent." With the benefit of hindsight, this appears to have been an allusion to the problem discussed in the text.
  • 23
    • 37049098308 scopus 로고    scopus 로고
    • George, P, Trachtman, M, Brett, A. M, Bock, C. W. J. Chem. Soc, Perkin Trans. 1977, 2, 1036. We note a geographic connection with the present work, in that M. Trachtman lists the Weizmann Institute as his affiliation on the bylines of all papers in the series except the first
    • (d) George, P.; Trachtman, M.; Brett, A. M.; Bock, C. W. J. Chem. Soc., Perkin Trans. 1977, 2, 1036. We note a geographic connection with the present work, in that M. Trachtman lists the Weizmann Institute as his affiliation on the bylines of all papers in the series except the first.
  • 27
    • 67650858902 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
  • 32
    • 67650926656 scopus 로고    scopus 로고
    • Erratum 2002, 116, 3502.
    • (b) Erratum 2002, 116, 3502.
  • 40
    • 67650913551 scopus 로고    scopus 로고
    • Werner, H.-J, Knowles, P. J, Lindh, R, Manby, F. R, Schütz, M, Celani, P, Korona, T, Mitrushenkov, A, Rauhut, G, Adler, T. B, Amos, R. D, Bernhardsson, A, Berning, A, Cooper, D. L, Deegan, M. J. O, Dobbyn, A. J, Eckert, F, Goll, E, Hampel, C, Hetzer, G, Hrenar, T, Knizia, G, Köppl, C, Liu, Y, Lloyd, A. W, Mata, R. A, May, A. J, McNicholas, S. J, Meyer, W, Mura, M. E, Nicklass, A, Palmieri, P, Pflüger, K, Schumann, U, Stoll, H, Stone, A. J, Tarroni, R, Thorsteinsson, T, Wang, M, Wolf, A, MOLPRO, version 2008.1, a package of ab initio programs;, 2008
    • Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hetzer, G.; Hrenar, T.; Knizia, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pflüger, K.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. ; Wang, M. ; Wolf, A. ; MOLPRO, version 2008.1, a package of ab initio programs; http://www.molpro.net (2008).
  • 41
    • 67650920425 scopus 로고    scopus 로고
    • Kállay, M. MRCC, a string-based general coupled cluster program suite; http://www.mrcc.hu. See also:
    • (a) Kállay, M. MRCC, a string-based general coupled cluster program suite; http://www.mrcc.hu. See also:
  • 43
    • 67650888252 scopus 로고    scopus 로고
    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Szalay, P.G.; Bartlett, R. J.; with contributions from Auer, A. A.; Bernholdt, D. E.; Christiansen, O.; Harding, M. E.; Heckert, M.; Heun, O.; Huber, C.; Jonsson, D.; Jusélius, J.; Lauderdale, W. J.; Metzroth, T.; Michauk, C; O'Neill, D. P.; Price, D. R.; Ruud, K.; Schiffmann, F.; Varner, M. E.; Vázquez, J. ACES II, (Austin-Mainz-Budapest version), and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), and ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.); 2005, http://www.aces2.de.
    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Szalay, P.G.; Bartlett, R. J.; with contributions from Auer, A. A.; Bernholdt, D. E.; Christiansen, O.; Harding, M. E.; Heckert, M.; Heun, O.; Huber, C.; Jonsson, D.; Jusélius, J.; Lauderdale, W. J.; Metzroth, T.; Michauk, C; O'Neill, D. P.; Price, D. R.; Ruud, K.; Schiffmann, F.; Varner, M. E.; Vázquez, J. ACES II, (Austin-Mainz-Budapest version), and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), and ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.); 2005, http://www.aces2.de.
  • 44
    • 67650885063 scopus 로고    scopus 로고
    • Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G.; with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D.P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Varner, M. E.; Vázquez, J.; Wang, F.; Watts, J. D. CFOUR, a quantum chemical program package and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jorgensen, P.; Olsen, J.), and ECP routines (Mitin, A. V.; van Wüllen, C.); 2009, http:// www.cfour.de.
    • Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G.; with contributions from Auer, A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J.; Christiansen, O.; Heckert, M.; Heun, O.; Huber, C.; Jagau, T.-C.; Jonsson, D.; Jusélius, J.; Klein, K.; Lauderdale, W. J.; Matthews, D. A.; Metzroth, T.; O'Neill, D.P.; Price, D. R.; Prochnow, E.; Ruud, K.; Schiffmann, F.; Stopkowicz, S.; Varner, M. E.; Vázquez, J.; Wang, F.; Watts, J. D. CFOUR, a quantum chemical program package and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jorgensen, P.; Olsen, J.), and ECP routines (Mitin, A. V.; van Wüllen, C.); 2009, http:// www.cfour.de.
  • 52
    • 67650862087 scopus 로고    scopus 로고
    • Erratum 2000, 112, 3106.
    • (b) Erratum 2000, 112, 3106.
  • 56
    • 67650920289 scopus 로고    scopus 로고
    • see also
    • see also: http://www.codata.org/resources/databases/key 1.html.
  • 58
    • 67650865113 scopus 로고    scopus 로고
    • Ruscic, B. Unpublished results obtained from Active Thermochemical Tables, ATcT version 1.25 using the Core Argonne Thermochemical Network version 1.056; 2006
    • (b) Ruscic, B. Unpublished results obtained from Active Thermochemical Tables, (ATcT) version 1.25 using the Core Argonne Thermochemical Network version 1.056; 2006.
  • 59
    • 67650861950 scopus 로고    scopus 로고
    • Frenkel, M; Marsh, K. N, Wilhoit, R. C, Kabo, G. J, Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamics Research Center: College Station, TX, 1994. The authors would like to thank Dr. Haya Regev (Aranne Library, Ben-Gurion University) for access to this reference. Note that this cites ref 58 for most of its data
    • Frenkel, M; Marsh, K. N.; Wilhoit, R. C.; Kabo, G. J.; Roganov, G. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamics Research Center: College Station, TX, 1994. The authors would like to thank Dr. Haya Regev (Aranne Library, Ben-Gurion University) for access to this reference. Note that this volume cites ref 58 for most of its data.
  • 72
    • 67650913420 scopus 로고    scopus 로고
    • Scott, D. W. Chemical Thermodynamic Properties of Hydrocarbons and Related Substances, U.S. Bureau of Mines Bulletin No. 666; U.S. Government Printing Office: Washington, DC, 1974. Available online at http://digicoll. manoa.hawaii.edu/techreports/PDF/USBM-666.pdf.
    • Scott, D. W. Chemical Thermodynamic Properties of Hydrocarbons and Related Substances, U.S. Bureau of Mines Bulletin No. 666; U.S. Government Printing Office: Washington, DC, 1974. Available online at http://digicoll. manoa.hawaii.edu/techreports/PDF/USBM-666.pdf.
  • 85
    • 67650875073 scopus 로고    scopus 로고
    • Erratum 1997, 78, 1396.
    • (b) Erratum 1997, 78, 1396.
  • 95
    • 67650858764 scopus 로고    scopus 로고
    • Combines Becke88[69] exchange functional (28% HF exchange) and Becke95[91] correlation functional.
    • Combines Becke88[69] exchange functional (28% HF exchange) and Becke95[91] correlation functional.
  • 105
    • 0003464214 scopus 로고    scopus 로고
    • NIST Standard Reference Database Number 69; Linstrom, P. J, Mallard, W. G, Eds, Gaithersburg, MD, retrieved January 15
    • Afeefy, H. Y.; Liebman, J. F.; and Stein S. E. Neutral Thermochemical Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J., Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, http://webbook.nist.gov (retrieved January 15, 2009).
    • (2009) Neutral Thermochemical Data in NIST Chemistry WebBook
    • Afeefy, H.Y.1    Liebman, J.F.2    Stein, S.E.3
  • 108
    • 67650875070 scopus 로고    scopus 로고
    • Personal communication
    • (c) Petersson, G. A. Personal communication.
    • Petersson, G.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.