A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods

Journal of Chemical Physics

Volumn 113, Issue 21, 2000, Pages 9377-9389

  Cioslowski, Jerzy ^a   Schimeczek, Michael ^a,b   Liu, Guang ^a   Stoyanov, Vesselin ^a  

^a FLORIDA STATE UNIVERSITY   (United States)

^b BAYER AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; COMPUTER SIMULATION; ENTHALPY; IONS; MOLECULES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

BOND DENSITY FUNCTION; ELECTRONIC STRUCTURE METHODS; ENTHALPIES OF FORMATION; QUANTUM CHEMISTRY;

ELECTRONIC STRUCTURE;

EID: 0034510361     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (148)

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2. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys: 110, 4703 (1999);
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9. J. A. Montgomery, M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. ibid. 112, 6532 (2000).
10. A. D. Becke, J. Comput. Chem. 20, 63 (1999), and the references cited therein.
11. H. L. Schmider and A. D. Becke, J. Chem. Phys. 109, 8188 (1998).
12. J. Cioslowski, G. Liu, and P. Piskorz, J. Phys. Chem. A 102, 9890 (1998).
13. B. Ahlswede and K. Jug, J. Comput. Chem. 6, 563 (1999).
14. J. J. P. Stewart, J. Comput. Chem. 10, 221 (1989).
15. J. J. P. Stewart, J. Comput. Chem. 12, 320 (1991).
16. W. Thiel and A. A. Voityuk, Int. J. Quantum Chem. 44, 807 (1992).
17. W. Thiel and A. A. Voityuk, J. Mol. Struct.: THEOCHEM 313, 141 (1994).
18. W. Thiel and A. A. Voityuk, J. Phys. Chem. 100, 616 (1996).
19. M. J. S. Dewar and M. L. McKee, J. Am. Chem. Soc. 99, 5231 (1977).
20. M. J. S. Dewar, C. Jie, and E. G. Zoebisch, Organometallics 7, 513 (1988).
21. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
22. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
23. G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochterski, J. A. Montgomery, Jr., and M. J. Frisch, J. Chem. Phys. 109, 10570 (1998).
24. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
25. Note that in these parametrizations only 299 energies were used, the IPs of toluene, aniline, and phenol being excluded.
26. J. W. Ochterski, G. A. Petersson, and K. B. Wiberg, J. Am. Chem. Soc. 117, 11299 (1995).
27. W. C. Herndon, Chem. Phys. Lett. 234, 82 (1995).
28. S. A. Kafafi, J. Phys. Chem. A 102, 10404 (1998).
29. A. D. Rabuck and G. E. Scuseria, Chem. Phys. Lett. (in press).
30. See, however: G. N. Merrill and M. S. Gordon, J. Chem. Phys. 110, 6154 (1999);
31. J. M. L. Martin and G. deOliveira, J. Chem. Phys. ibid. 111, 1843 (1999) for extrapolative methods free of adjustable parameters.
32. J.-P. Blandeau, M. P. McGrath, L. A. Curtiss, and L. Radom, J. Chem. Phys. 107, 5016 (1997), and references cited therein.
33. M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, 3rd ed.
34. [J. Phys. Chem. Ref. Data 1, 14 (1985)].
35. J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
36. 3SH listed in the present compilation.
37. 0 of an element.
38. 0 recommended by K. Huber and G. Herzberg, "Molecular Spectra and Molecular Structure 4. Constants of Diatomic Molecules," Van Nostrand, Princeton, 1979. Vibrational frequencies from Huber/Herzberg used to obtain temperature correction to 298 K. This reference does not give uncertainties. All values chosen for this study are listed to an accuracy of 0.01 eV (0.2 kcal/mol) or better."
39. f(0 K) reported in S. T. Gibson, J. P. Greene, and J. Berkowitz, J. Chem. Phys. 83, 4319 (1985). The correction to 298 K is taken from Ref. 26.
40. J. Berkowitz, G. B. Ellison, and D. Gutman, J. Phys. Chem. 98, 2744 (1994).
41. f(0 K) reported by Y. Huang, S. A. Barts, and J. B. Halpern, J. Phys. Chem. 96, 425 (1992) and the correction to 298 K computed with the vibrational frequency from Ref. 30 as reported in Ref. 16.
42. 0 of Li· and Na· listed in the present compilation.
43. 0 listed in the present compilation.
44. M. K. Gilles, M. L. Polak, and W. C. Lineberger, J. Chem. Phys. 96, 8012 (1992).
45. M. Steinberg and K. Schofield, J. Chem. Phys. 94, 3901 (1991).
46. P. G. Wenthold and R. R. Squires, J. Phys. Chem. 99, 2002 (1995).
47. L. Operti, E. C. Tews, T. J. MacMahon, and B. S. Freiser, J. Am. Chem. Soc. 111, 9152 (1989).
48. 0 listed in the present compilation.
49. 2 listed in the present compilation.
50. 0 listed in the present compilation.
51. 1) taken from Ref. 44. The correction to 298 K is taken from Ref. 26.
52. f(0K.) recommended by R. K. Lengel and R. N. Zare, J. Am. Chem. Soc. 100, 7495 (1978). The correction to 298 K is from Ref. 26.
53. 2, and pyridine listed in the present compilation.
54. L. V. Gurvich, G. A. Bergman, L. N. Gorokhov, V. S. Iorish, V. Y. Leonidov, and V. S. Yungman, J. Phys. Chem. Ref. Data 25, 1211 (1996).
55. L. V. Gurvich, I. V. Veyts, and C. B. Akcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1991), Vol. II, Parts 1 and 2.
56. 4 listed in the present compilation.
57. J. Berkowitz, J. P. Greene, H. Cho, and B. Ruscic, J. Chem. Phys. 86, 1235 (1987) as cited in Ref. 16.
58. Recommended values from J. C. Poutsma, J. A. Paulino, and R. R. Squires, J. Phys. Chem. A 101, 5327 (1997).
59. Computed with the procedure described in J. A. Pople and L. A. Curtiss, J. Chem. Phys. 90, 2833 (1989)
60. 0 of HO· and F·, and the correction to 298 K for HOF are taken from Ref. 26.
61. - listed in the present compilation.
62. S. E. Bradforth, E. H. Kim, D. W. Arnold, and D. M. Neumark, J. Chem. Phys. 98, 800 (1993).
63. 0 listed in the present compilation.
64. 0 of COS listed in the present compilation.
65. J. B. Pedley, R. D. Naylor, and S. P. Kirby, Thermochemical Data of Organic Compounds, 2nd ed. (Chapman and Hall, New York, 1986).
66. G. Pilcher, in The Chemistry of Organophosphorus Compounds, edited by F. R. Hartley (Wiley, New York, 1990), Vol. 1, p. 127.
67. J. T. Herron, J. Phys. Chem. Ref. Data 16, 1 (1987).
68. P. A. Giguere and I. D. Liu, J. Am. Chem. Soc. 77, 6477 (1955).
69. - listed in the present compilation.
70. 2O listed in the present compilation.
71. D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 2, 11 (1982).
72. + and HCOOH listed in the present compilation.
73. 2O listed in the present compilation.
74. The lower bound from R. L. Asher, E. H. Appelman, and B. Ruscic, J. Chem. Phys. 105, 9781 (1996).
75. M. W. Chase, J. Phys. Chem. Ref. Data 25, 551 (1996).
76. 2SO, and cyclopentadiene listed in the present compilation.
77. An average of the values reported in J. L. Holmes and F. P. Lossing, J. Am. Chem. Soc. 110, 7343 (1988)
78. and J. W. Hudgens, R. D. Johnson, III, R. S. Timonen, J. A. Seetula, and D. Gutman, J. Phys. Chem. 95, 4400 (1991).
79. 0 listed in the present compilation.
80. 3 listed in the present compilation.
81. D. B. Workman and R. R. Squires, Inorg. Chem. 27, 1846 (1988).
82. 3 listed in the present compilation.
83. 0 listed in the present compilation.
84. R. R. Squires, Int. J. Mass Spectrom. Ion Processes 117, 565 (1992).
85. J. D. Cox and G. Pilcher, Thermochemistry of Organic and Organometallic Compounds (Academic, New York, 1970).
86. - listed in the present compilation.
87. R. Walsh, J. Chem. Soc., Faraday Trans. 1 79, 2233 (1983).
88. f(0 K) recommended in M. I. Nikitin, N. A. Igolkina, E. V. Skokan, I. D. Sorokin, and L. N. Sidorov, Russ. J. Phys. Chem. 60, 22 (1986). The correction to 298 K is taken from Ref. 26.
89. X.-W. An and M. Mansson, J. Chem. Thermodyn. 15, 287 (1983).
90. A. Bauder and H. H. Günthard, Helv. Chim. Acta 41, 670 (1958).
91. V. P. Kolesov and T. S. Papina, Russ. Chem. Rev. 52, 425 (1983).
92. B. Ruscic and J. Berkowitz, J. Chem. Phys. 95, 2416 (1991).
93. 4 listed in the present compilation.
94. 0 listed in the present compilation.
95. 5 reported in Ref. 26.
96. 6 listed in the present compilation.
97. J. L. Holmes and F. P. Lossing, J. Am. Chem. Soc. 104, 2648 (1982).
98. R. Walsh, in The Chemistry of Organic Silicon Compounds, edited by S. Patai and Z. Rappoport (Wiley, New York, 1989), p. 371.
99. An average of the values reported in M. Weissmann and S. W. Benson, Int. J. Chem. Kinet. 12, 403 (1980)
100. and D. F. McMillen and D. M. Golden, Annu. Rev. Phys. Chem. 33, 493 (1982).
101. 3 listed in the present compilation.
102. R. H. Boyd, K. R. Guha, and R. Wuthrich, J. Phys. Chem. 71, 2187 (1967).
103. K. Byström, J. Chem. Thermodyn. 14, 865 (1982).
104. D. S. Barnes, C. T. Mortimer, and E. Mayer, J. Chem. Thermodyn. 5, 481 (1973).
105. 2 listed in the present compilation.
106. M. V. Roux, P. Jimenez, J. Z. Davalos, O. Castano, M. T. Molina, R. Notario, M. Herreros, and J.-L. Abboud, J. Am. Chem. Soc. 118, 12735 (1996).
107. P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998).
108. L. Nuñez, L. Barrai, and G. Pilcher, J. Chem. Thermodyn. 20, 1211 (1988).
109. 0 from Ref. 56.
110. G. Wolf, Helv. Chim. Acta 55, 1446 (1972).
111. M. Mansson, E. Morawetz, Y. Nakase, and S. Sunner, Acta. Chem. Scand. 23, 56 (1969).
112. + listed in the present compilation.
113. L. Shaofeng and G. Pilcher, J. Chem. Thermodyn. 20, 463 (1988).
114. 3 reported in Ref. 56.
115. W. E. Acree, Jr., J. R. Powell, S. A. Tucker, M. D. M. C. Ribeiro da Silva, M. A. R. Matos, J. M. Gonçalves, L. M. N. B. F. Santos, V. M. F. Morais, and G. Pilcher, J. Org. Chem. 62, 3722 (1997).
116. S. B. Hartley, N. L. Paddock, and H. T. Searle, J. Chem. Soc. 430 (1961).
117. S. Ngauv, R. Sabbah, and M. Laffitte, Thermochim. Acta 20, 371 (1977).
118. V. P. Lebedev, E. A. Miroshnichenko, Yu. N. Matyushin, V. P. Larionov, V. S. Romanov, Yu. E. Bukolov, G. M. Denisov, A. A. Balepin, and Yu. A. Lebedev, Russ. J. Phys. Chem. 49, 1133 (1975).
119. A. Das, M. Frenkel, N. A. M. Gadalla, S. Kudchadker, K. N. Marsh, A. S. Rodgers, and R. C. Wilhoit, J. Phys. Chem. Ref. Data 22, 659 (1993).
120. J. C. Traeger and B. M. Kompe, Int. J. Mass Spectrom. Ion Processes 101, 111 (1990).
121. P. Jimenez, M. V. Roux, and C. Turrion, J. Chem. Thermodyn. 21, 759 (1989).
122. W. V. Steele, R. D. Chirico, S. E. Knipmeyer, and A. Nguyen, J. Chem. Thermodyn. 24, 499 (1992).
123. W. V. Steele, R. D. Chirico, S. E. Knipmeyer, A. Nguyen, N. K. Smith, and I. R. Tasker, J. Chem. Eng. Data 41, 1269 (1996).
124. R. Sabbah and A. Rojas Aguilar, Can. J. Chem. 73, 1538 (1995).
125. K. Nishiyama, M. Sakiyama, and S. Seki, Bull. Chem. Soc. Jpn. 56, 3171 (1983).
126. S. J. W. Price and H. J. Sapiano, Can. J. Chem. 57, 685 (1979).
127. M. Mansson and S. Sunner, J. Chem. Thermodyn. 13, 671 (1981).
128. S. P. Verevkin, H.-D. Beckhaus, C. Rüchardt, R. Haag, S. I. Kozhushkov, T. Zywietz, A. de Meijere, H. Jiao, and P. v. R. Schleyer, J. Am. Chem. Soc. 120, 11130 (1998).
129. M. Mansson, Acta Chem. Scand. Ser. B 28, 895 (1974).
130. S. S. Wong and E. F. Westrum, Jr., J. Am. Chem. Soc. 93, 5317 (1971).
131. 0 of cyclopentadiene listed in the present compilation.
132. M. Mansson, N. Rapport, and E. F. Westrum, Jr., J. Am. Chem. Soc. 92, 7296 (1970).
133. W. E. Acree, Jr., V. V. Simirsky, A. A. Kozyro, A. P. Krasulin, G. J. Kabo, and M. L. Frenkel, J. Chem. Eng. Data 37, 131 (1992).
134. W. V. Steele, R. D. Chirico, S. E. Knipmeyer, A. Nguyen, and N. K. Smith, J. Chem. Eng. Data 41, 1285 (1996).
135. A. R. Dias, M. E. Minas Da Piedade, J. A. Miartinho Simões, J. A. Simoni, C. Teixeira, H. P. Diogo, Y. Meng-Yan, and G. Pilcher, J. Chem. Thermodyn. 24, 439 (1992).
136. J. J. Kirchner, W. E. Acree, Jr., G. Pilcher, and L. Shaofeng, J. Chem. Thermodyn. 18, 793 (1986).
137. Recalculated from the data reported in M. A. Ring, H. E. O'Neal, A. H. Kadhim, and F. Jappe, J. Organomet. Chem. 5, 124 (1966)
138. 0 =15.0 kcal/mol computed from the vapor pressure data reported in D. R. Stull, Ind. Eng. Chem. 39, 517 (1947).
139. T. Clark, T. Mc, O. Knox, M. A. McKervey, H. Mackle, and J. J. Rooney, J. Am. Chem. Soc. 101, 2404 (1979).
140. C. L. Chernick and H. A. Skinner, J. Chem. Soc. 1401 (1956).
141. M. A. V. Ribeiro da Silva, G. Pilcher, and R. J. Irving, J. Chem. Thermodyn. 20, 95 (1988).
142. 0 reported in V. Oja and E. M. Suuberg, J. Chem. Eng. Data 43, 486 (1998).
143. 0(cr) reported in X.-W. An, H. Jun, and B. Zheng, J. Chem. Thennodyn. 28, 1115 (1996)
144. 0 from the former reference.
145. 1/2.
146. GAUSSIAN 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA (1995).
147. J. M. L. Martin (private communication).
148. C. W. Bauschlicher, Jr. and H. Partridge, Chem. Phys. Lett. 240, 533 (1995).