Are current DFT methods sufficiently reliable for real-world molecular systems?

Faraday Discussions

Volumn 124, Issue 1, 2003, Pages 405-412

  Meier, Robert J ^a  

^a DSM RESEARCH   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURACY; CHEMICAL REACTION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; RELIABILITY; SIMULATION;

EID: 1642305599     PISSN: 13596640     EISSN: 13645498     Source Type: Journal    
DOI: 10.1039/b211190j     Document Type: Article

References (29)

1. R. Car M. Parrinello Phys. Rev. Lett. 1985 55 2471.
2. J. C. Sancho-García A. J. Pérez-Jiménez F. Moscardó J. Phys. Chem. A 2001 105 11 541.
3. K. C. Hunter A. L. L. East J. Phys. Chem. A 2002 106 1355.
4. E. Koglin R. J. Meier Chem. Phys. Lett. 1999 312 284.
5. B. Ensing E. J. Meijer P. E. Blöchl E. J. Baerends J. Phys. Chem. A 2001 105 3300.
6. A. D. Rabuck G. E. Scuseria Chem. Phys. Lett. 1999 309 450-456.
7. L. A. Curtiss K. Raghavachari P. C. Redfern J. A. Pople J. Chem. Phys. 1997 106 1063.
8. J. B. Pedley, R. D. Naylor, S. P. Kirby, Thermochemical Data or Organic Compounds, Chapman and Hall, London, 2nd edn., 1986.
9. Physical thermodynamic properties of pure chemicals: data compilation, ed. T. E. Daubert, R. P. Danner, H. M. Sibul and C. C. Stebbins, Taylor & Francis, Washington, 1996.
10. D. D. Wagman W. H. Evans V. B. Parker R. H. Schumm I. Halow S. M. Bailey K. L. Churney R. L. Nuttall J. Phys. Chem. Ref. Data, Suppl. 1982 11 2.
11. Handbook of Chemistry and Physics, ed. R. C. Weast and D. R. Lide, CRC Press, Boca Raton, FL, 70th edn., 1989–1990.
12. K. Bystrom J. Chem. Thermodyn. 1998 108 692.
13. S. W. Benson, Thermochemical Kinetics, John Wiley & Sons, New York, 1968, ch. 2.
14. S. W. Benson J. H. Buss J. Chem. Phys. 1979 29 279.
15. E. S. Domalski E. D. Hearing J. Chem. Phys. Ref. Data 1993 22 805.
16. R. J. Meier E. Koglin Chem. Phys. Lett. 2002 353 239.
17. B. Galabov Y. Yamaguchi R. B. Remington H. F. Schaefer, III J. Phys. Chem. A 2002 106 819.
18. E. Koglin R. J. Meier Comput. Theor. Polym. Sci. 1999 9 327.
19. A. Tarazona E. Koglin F. Buda B. B. Coussens J. Renkema J. van Heel R. J. Meier J. Phys. Chem. B 1997 101 4370.
20. E. Koglin D. Koglin R. J. Meier J. van Heel Chem. Phys. Lett. 1998 290 99.
21. A. vanderPol J. P. C. van Heel R. H. A. M. Meijers R. J. Meier M. Kranenburg J. Organomet. Chem. 2002 651 80.
22. C. R. Landis J. Uddin J. Chem. Soc., Dalton Trans. 2002 729.
23. R. J. Meier E. Koglin J. Phys. Chem. A 2001 105 3867.
24. G. Talarico P. H. M. Budzelaar A. W. Gal J. Comput. Chem. 2000 21 398.
25. G. Talarico P. H. M. Budzelaar V. Barone C. Adamo Chem. Phys. Lett. 2000 329 99.
26. G. Talarico P. H. M. Budzelaar Organometallics 2000 19 5691.
27. C. Filippi S. B. Healy P. Kratzer E. Pehlke M. Scheffler Phys. Rev. Lett 2002 89 166102.
28. J. C. Grossman L. Mitas Phys. Rev. Lett. 1997 79 4353.
29. L. Mitas J. C. Grossman I. Stich J. Tobik Phys. Rev. Lett. 2000 84 1479.