Erratum: Symmetry numbers for rigid, flexible, and fluxional molecules: Theory and applications (The Journal of Physical Chemistry B (2010) 114:49 (16304-16317) DOI: 10.1021/jp110434s);Symmetry numbers for rigid, flexible, and fluxional molecules: Theory and applications

Journal of Physical Chemistry B

Volumn 114, Issue 49, 2010, Pages 16304-16317

  Gilson, Michael K ^a   Irikura, Karl K ^b  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DEGREES OF FREEDOM (MECHANICS); THERMODYNAMIC PROPERTIES;

AB INITIO CALCULATIONS; FLEXIBLE MOLECULES; INTERNAL DEGREES OF FREEDOM; JOURNAL LITERATURE; MOLECULAR SIMULATIONS; PARTITION FUNCTIONS; QUANTUM APPROACH; ROTATIONAL SYMMETRIES;

MOLECULES;

EID: 78650129666     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp401194k     Document Type: Erratum

References (52)

1. Ehrenfest, P.; Trkal, V. Deduction of the dissociation-equilibrium from the theory of quanta and a calculation of the chemical constant based on this. In Collected papers of Paul Ehrenfest; North Holland: Amsterdam, 1920; p 414.
2. Einstein, A. On the Theory of Tetrode and Sackur for the Entropy Constant. In The Collected Papers of Albert Einstein; Kox, A. J., Klein, M. J., Schulmann, R., Eds.; Princeton University Press: Princeton, NJ, U.S., 1916; Vol. 6, p 121.
3. Nishioka, K.; Pound, G. M. Am. J. Phys. 1970, 38, 1211
4. Mayer, J. E.; Brunauer, S.; Mayer, M. G. J. Am. Chem. Soc. 1933, 55, 37
5. Lloyd-Evans, D. J. R. Mol. Phys. 1966, 10, 377
6. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445
7. Quack, M. J. Chem. Phys. 1985, 82, 3277
8. Pitzer, K. S. J. Chem. Phys. 1939, 7, 251
9. Zhou, H. X.; Gilson, M. K. Chem. Rev. 2009, 109, 4092
10. Meng, G. N.; Arkus, N.; Brenner, M. P.; Manoharan, V. N. Science 2010, 327, 560
11. Ivanov, J.; Schüürmann, G. J. Chem. Inf. Comput. Sci. 1999, 39, 728
12. Chen, W.; Huang, J.; Gilson, M. K. J. Chem. Inf. Comput. Sci. 2004, 44, 1301
13. Ivanov, J. J. Chem. Inf. Comput. Sci. 2004, 44, 596
14. Contreras, M. L.; Alvarez, J.; Guajardo, D.; Rozas, R. J. Comput. Chem. 2008, 29, 588
15. Kassel, L. S. J. Chem. Phys. 1936, 4, 276
16. Pitzer, K. S. J. Chem. Phys. 1937, 5, 469
17. Wilson, E. B., Jr. J. Chem. Phys. 1938, 6, 740
18. Mayer, J. E.; Mayer, M. G. Statistical Mechanics; John Wiley & Sons: New York, NY, U.S., 1940.
19. Mayer, J. E. Equilibrium Statistical Mechanics; Pergamom: Oxford, U.K., 1968.
20. Ugi, I.; Marquarding, D.; Klusacek, H.; Gillespie, P.; Ramirez, F. Acc. Chem. Res. 1971, 4, 288
21. Hollenstein, H.; Bauder, A.; Gunthard, H. H. Chem. Phys. 1980, 47, 269
22. Bunker, P. R.; Jensen, P. Molecular Symmetry and Spectroscopy, 2nd ed.; NRC Research Press: Ottawa, Canada, 1998.
23. Estrada, E.; Avnir, D. J. Am. Chem. Soc. 2003, 125, 4368
24. Ercolani, G.; Piguet, C.; Borkovec, M.; Hamacek, J. J. Phys. Chem. B 2007, 111, 12195
25. Thermodynamic Properties of Individual Substances; 4th ed.; Gurvich, L. V.; Veyts, I. V.; Alcock, C. B., Eds.; Hemisphere: New York, NY. U.S., 1989.
26. Chase, M. W., Jr. J. Phys. Chem. Ref. Data 1998, Monograph 9 (JANAF Thermochemical Tables, 4th ed.).
27. Davidson, N. Statistical Mechanics; McGraw-Hill: New York, NY, U.S., 1962.
28. Cotton, F. A. Chemical Applications of Group Theory, 2nd ed.; Wiley-Interscience: New York, NY, U.S., 1971.
29. Wilson, E. B., Jr. J. Chem. Phys. 1935, 3, 276
30. Hamermesh, M. Group Theory and Its Application to Physical Problems; Addison-Wesley: Reading, MA, U.S., 1962.
31. Öhrn, Y. Elements of Molecular Symmetry; Wiley-Interscience: New York, NY, U.S., 2000.
32. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428
33. Pitzer, K. S. J. Chem. Phys. 1946, 14, 239
34. Truhlar, D. G. J. Comput. Chem. 1991, 12, 266
35. Forst, W. J. Comput. Chem. 1996, 17, 954
36. Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 2314
37. The GAP Group. GAP - Groups, Algorithms, and Programming, 4.4.10 ed.; 2008.
38. Fernández-Ramos, A.; Ellingson, B. A.; Meana-Pañeda, R.; Marques, J. M. C.; Truhlar, D. G. Theor. Chem. Acc. 2007, 118, 813
39. Gilson, M. K.; Given, J. A.; Bush, B. L.; McCammon, J. A. Biophys. J. 1997, 72, 1047
40. Hermans, J.; Wang, L. J. Am. Chem. Soc. 1997, 119, 2707
41. Boresch, S.; Tettinger, F.; Leitgeb, M.; Karplus, M. J. Phys. Chem. B 2003, 107, 9535
42. Deng, Y. Q.; Roux, B. J. Chem. Theory Comput. 2006, 2, 1255
43. Mobley, D. L.; Chodera, J. D.; Dill, K. A. J. Chem. Phys. 2006, 125
44. Head, M. S.; Given, J. A.; Gilson, M. K. J. Phys. Chem. A 1997, 101, 1609
45. Chang, C. E.; Gilson, M. K. J. Am. Chem. Soc. 2004, 126, 13156
46. Tolpin, E. I. J. Chem. Educ. 1970, 47, 717
47. Shen, Q.; Brown, J. W.; Richardson, A. D.; Hagen, K. J. Mol. Struct. 2007, 830, 204
48. Wilson, E. B., Jr.; Lin, C. C.; Lide, D. R., Jr. J. Chem. Phys. 1955, 23, 136
49. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, NY, U.S., 1989.
50. Scott, L. T.; Roelofs, N. H.; Tsang, T.-H. J. Am. Chem. Soc. 1987, 109, 5456
51. Bettinger, H. F.; Schreiner, P. R.; Schaefer, H. F., III; Schleyer, P. v. R. J. Am. Chem. Soc. 1998, 120, 5741
52. Ault, A. J. Chem. Educ. 2001, 78, 924