Accurate thermochemistry from quantum chemical calculations?

Monatshefte fur Chemie

Volumn 139, Issue 4, 2008, Pages 309-318

  Fabian, Walter M F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

Ab initio calculations; Computer chemistry; Enthalpy of formation; Thermodynamics

Indexed keywords

EID: 43349106651     PISSN: 00269247     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00706-007-0798-8     Document Type: Review

References (95)

1. LV Gurvich IV Veyts CB Alcock 1989,1991 Thermodynamic Properties of Individual Substances 1, 2 Hemisphere New York
2. JD Cox DD Wagman VA Medvedev 1989 CODATA Key Values for Thermodynamics Hemisphere New York
3. a) Afeefy HY, Liebmann JF, Stein SE (2005) Neutral Thermochemical Data. In: Linstrom PJ, Mallard WG (eds) NIST Chemistry Webbook, NIST Standard Reference Database 69, NIST, Gaithersburg;
4. th edn. (1998). In: Chase MW Jr (ed) J Phys Chem Ref Data, Monograph 9, NIST, Gaithersburg;
5. c) Johnson RD III (ed) NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101 Release 12, Aug 2005, NIST, Gaithersburg, http://srdata.nist.gov/cccbdb
6. Burcat A (2001) Third Millenium Ideal Gas and Condensed Phase Thermochemical Database for Combustion. TAE Report No 867, Technion, Haifa
7. B Ruscic JE Boggs A Burcat AG Császár J Demaison R Janoschek JML Martin ML Morton MJ Rossi JF Stanton PG Szalay PR Westmoreland F Zabel T Bérces 2005 J Phys Chem Ref Data 34 573
8. Y-R Luo 2003 DR Lide CRC Handbook Handbook of Chemistry and Physics 84 CRC Press Boca Raton
9. B Ruscic RE Pinzon ML Morton G von Laszevski SJ Bittner SG Nijsure KA Amin M Minkoff AF Wagner 2004 J Phys Chem A 108 9979
10. Curtiss LA, Redfern PC, Frurip DJ (2000) In: Boyd DB, Lipkowitz KB (eds) Rev Comp Chem 15:147
11. LA Curtiss K Raghavachari 2002 Theor Chem Acc 108 61
12. GA Petersson 2002 PG Mezey Understanding Chemical Reactivity 22 Kluwer Academic Publishers (Springer) Dordrecht 99
13. JML Martin S Parthiban 2002 PG Mezey Understanding Chemical Reactivity 22 Kluwer Academic Publishers (Springer) Dordrecht 31
14. JML Martin 2005 D Spellmeyer Annual Reports in Computational Chemistry 1 Elsevier Amsterdam 31
15. RPH Gasser WG Richards 1995 An Introduction to Statistical Thermodynamics World Scientific Singapore
16. DA McQuarry JD Simon 1999 Molecular Thermodynamics University Science Books Sausalito
17. CJ Cramer 2004 Essentials of Computational Chemistry J Wiley & Sons Chichester 355
18. Ochterski JW (2000) Thermochemistry in Gaussian http://www.gaussian.com/ g_whitepap/thermo.htm
19. AP Scott L Radom 1996 J Phys Chem 100 16502
20. DF DeTar 2007 J Phys Chem A 111 4464
21. G Katzer AF Sax 2002 J Phys Chem A 106 7204
22. G Katzer AF Sax 2002 J Chem Phys 117 8219
23. G Katzer AF Sax 2005 J Comput Chem 26 1438
24. KS Pitzer WD Gwinn 1942 J Chem Phys 10 428
25. PY Ayala HB Schlegel 1998 J Chem Phys 108 2314
26. R Janoschek J Kalcher 2002 Z Anorg Allg Chem 628 2724
27. Moore CE (1952) Natl Bur Stand Circ (US) 467
28. WMF Fabian R Janoschek 2006 Combust Flame 145 282
29. LA Curtiss K Raghavachari PC Redfern V Rassolov JA Pople 1998 J Chem Phys 109 7764
30. LA Curtiss PC Redfern K Raghavachari V Rassolov JA Pople 1999 J Chem Phys 110 4703
31. AG Baboul LA Curtiss PC Redfern K Raghavachari 1999 J Chem Phys 110 7650
32. JW Ochterski GA Petersson JA Montgomery Jr 1996 J Chem Phys 104 2598
33. JA Montgomery Jr MJ Frisch JW Ochterski GA Petersson 1999 J Chem Phys 110 2822
34. JML Martin G de Oliveira 1999 J Chem Phys 111 1843
35. AD Boese M Oren O Atasoylu JML Martin M Kállay J Gauss 2004 J Chem Phys 120 4129
36. A Karton E Rabinovich JML Martin B Ruscic 2006 J Chem Phys 125 144108
37. A Tajti PG Szalay AG Császár M Kállay J Gauss EF Valeev BA Flowers J Vázquez JF Stanton 2004 J Chem Phys 121 11599
38. YJ Bomble J Vázquez M Kállay C Michauk PG Szalay AG Császár J Gauss JF Stanton 2006 J Chem Phys 125 064108
39. NJ DeYonker TR Cundari AK Wilson 2006 J Chem Phys 124 114104
40. DeYonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR (2007) J Phys Chem A ASAP article DOI: 10.1021/jp0715023
41. G Tasi R Izsák G Matisz AG Császár M Kállay B Ruscic JF Stanton 2006 Chem Phys Chem 7 1664
42. D Bond 2007 J Org Chem 72 5555
43. TH Dunning Jr 1989 J Chem Phys 90 1007
44. DE Woon TH Dunning Jr 1993 J Chem Phys 98 1358
45. DE Woon TH Dunning Jr 1994 J Chem Phys 100 2975
46. DE Woon TH Dunning Jr 1995 J Chem Phys 103 4572
47. NB Balabanov KA Peterson 2005 J Chem Phys 123 064107
48. JML Martin PR Taylor 1994 Chem Phys Lett 225 473
49. JML Martin 1995 Chem Phys Lett 242 343
50. TA Ruden T Helgaker P Jørgensen J Olsen 2003 Chem Phys Lett 371 62
51. RD Cowan DC Griffin 1976 J Opt Soc Am 66 1010
52. RL Martin 1983 J Phys Chem 87 750
53. D Feller DA Dixon 2000 J Phys Chem A 104 3048
54. DA Dixon D Feller G Sandrone 1999 J Phys Chem A 103 4744
55. D Feller KA Peterson WA de Jong DA Dixon 2003 J Chem Phys 118 3510
56. D Feller DA Dixon JS Francisco 2003 J Phys Chem A 107 1604
57. ALL East WD Allen 1993 J Chem Phys 99 4638
58. SE Wheeler WD Allen HF Schaefer III 2004 J Chem Phys 121 8800
59. MD Allendorf CF Melius P Ho MR Zachariah 1995 J Phys Chem 99 15285
60. MR Zachariah PR Westmoreland DR Burgess Jr W Tsang CF Melius 1996 J Phys Chem 100 8737
61. PL Fast ML Sánchez DG Truhlar 1999 Chem Phys Lett 306 407
62. A Karton B Ruscic JML Martin 2007 J Mol Struct (Theochem) 811 345
63. JP Burrows GS Tyndall GK Moortgat 1985 Chem Phys Lett 119 193
64. HF Davis B Kim HS Johnston YT Lee 1993 J Phys Chem 97 2172
65. R Janoschek MJ Rossi 2002 Int J Chem Kinet 34 550
66. R Janoschek MJ Rossi 2004 Int J Chem Kinet 36 661
67. W Eisfeld K Morokuma 2000 J Chem Phys 113 5587
68. PC Redfern P Zapol LA Curtiss K Raghavachari 2000 J Phys Chem A 104 5850
69. L Pollack TL Windus WA de Jong DA Dixon 2005 J Phys Chem A 109 6934
70. R Janoschek WMF Fabian 2003 J Mol Struct 661-662 635
71. S Pfeiffer B Mayer R Janoschek 2003 J Mol Struct (Theochem) 623 95
72. JP Senosiain CB Musgrave DM Golden 2003 Int J Chem Kinet 35 464
73. DM Golden GP Smith AB McEwen C-L Yu B Eiteneer M Frenklach GL Vaghjiani AR Ravishankara FP Tully 1998 J Phys Chem A 102 8598
74. TV Duncan CE Miller 2000 J Chem Phys 113 5138
75. EH Kim SE Bradforth DW Arnold RB Metz DM Neumark 1995 J Chem Phys 103 7801
76. A Rauk D Yu P Borowski B Roos 1995 Chem Phys 197 73
77. H-G Yu JT Muckerman TJ Sears 2001 Chem Phys Lett 349 547
78. RS Zhu EGW Diau MC Lin AM Mebel 2001 J Phys Chem A 105 11249
79. WMF Fabian R Janoschek 2005 J Mol Struct (Theochem) 713 227
80. TPW Jungkamp JH Seinfeld 1996 Chem Phys Lett 257 15
81. O Setokuchi M Sato S Matuzawa 2000 J Phys Chem A 104 3204
82. HG Yu AJC Varandas 2001 Chem Phys Lett 334 173
83. PA Denis M Kieninger ON Ventura RE Cachau GHF Diercksen 2002 Chem Phys Lett 365 440 Erratum: ibid (2003) 377:483
84. WMF Fabian J Kalcher R Janoschek 2005 Theor Chem Acc 114 182
85. M Speranza 1998 J Phys Chem A 102 7535
86. B Nelander A Engdahl T Svensson 2000 Chem Phys Lett 332 403
87. C Murray EL Derro TD Sechler MI Lester 2007 J Phys Chem A 111 4727
88. K Tuppurainen I Halonen J Ruuskanen 1996 Chemosphere 32 1349
89. J Han RL Deming F-M Tao 2004 J Phys Chem A 108 7736
90. JE Lee W Choi BJ Mhin K Balasubramanian 2004 J Phys Chem A 108 607
91. Z-Y Wang Z-C Zhai L-S Wang J-L Chen O Kikuchi T Watanabe 2004 J Mol Struct (Theochem) 672 97
92. Y Okamoto M Tomonari 1999 J Phys Chem A 103 7686
93. L Khachatryan A Burcat B Dellinger 2003 Combust Flame 132 406
94. OV Dorofeeva VS Iorish NF Moiseeva 1999 J Chem Eng Data 44 516
95. VS Iorish OV Dorofeeva NF Moiseeva 2001 J Chem Eng Data 46 286