HEAT: High accuracy extrapolated ab initio thermochemistry

Journal of Chemical Physics

Volumn 121, Issue 23, 2004, Pages 11599-11613

  Tajti, Attila ^a   Szalay, Péter G ^a,b   Császár, Attila G ^a   Kállay, Mihály ^c   Gauss, Jürgen ^c   Valeev, Edward F ^d   Flowers, Bradley A ^b   Vázquez, Juana ^b   Stanton, John F ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b The University of Texas at Austin   (United States)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

^d GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISTANCES; MOLECULAR SPECIES; STRUCTURAL PARAMETERS; THERMOCHEMISTRY;

CALORIMETRY; CHEMICAL BONDS; COMBUSTION; ENTHALPY; ENTROPY; SPECTROSCOPY;

THERMODYNAMICS;

EID: 11044227833     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1811608     Document Type: Article

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98. -1) for carbon.
99. The idea of the Active Thermochemical Tables is presented in detail in: G. von Lasrewski, B. Ruscic, P. Wagstrom et al., in Lecture Notes in Computer Science, edited by M. Parashar (Springer, Berlin, 2002), Vol. 2536, pp. 25-38.
100. 2, F, and HF) will appear in: B. Ruscic, R. E. Pinzon, M. L. Morton, G. V. Laszevski, S. J. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, J. Phys. Chem. A. 108, 9979 (2004).
101. A very basic description of the Active Thermochemical Tables is also scheduled to appear as: B. Ruscic; in Active Thermochemical Tables, McGraw-Hill 2005 Yearbook of Science and Technology (McGraw-Hill. New York, 2004).
102. B. Ruscic (private communication).
103. -1 below the value in Table I.
104. For a discussion concerning CCH, see P. G. Szalay, L. S. Thøgersen, J. Olsen, M. Kállay, and J. Gauss, J. Phys. Chem. A 108, 3030 (2004).
105. One could even question why diffuse functions are used in the HEAT approach. If indeed the extrapolation formulas gave the correct result for any sequence of hierarchical basis sets (cc-pCVXZ or aug-cc-pCVXZ), then the use of diffuse functions in the HEAT method would offer no benefit whatsoever. However, the extrapolation formulas are essentially empirical in nature (see Ref. 48). Also, if diffuse functions are of importance, then the sequence of basis sets containing them should converge to the exact result more rapidly than that which omits them.
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112. 2) from elemental reactions, is not at all important with the isodesmic reaction.
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