Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

Journal of Chemical Physics

Volumn 138, Issue 20, 2013, Pages

  Otero De La Roza, A ^a   Johnson, Erin R ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISPERSIONS; INERT GASES; THERMOCHEMISTRY;

DISPERSION CONTRIBUTION; DISPERSION INTERACTION; EXCHANGE POTENTIALS; HYBRID DENSITY; HYBRID FUNCTIONALS; NON-COVALENT INTERACTION; WATER CLUSTER; WEAK INTERACTIONS;

SEPARATION;

EID: 84879407975     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4807330     Document Type: Article

References (103)

1. E. R. Johnson, I. D. Mackie, and G. A. DiLabio, J. Phys. Org. Chem. 22, 1127 (2009). 10.1002/poc.1606
2. A. Tkatchenko, L. Romaner, O. T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler, MRS Bull. 35, 435 (2010). 10.1557/mrs2010.581
3. F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 6, 1081 (2010). 10.1021/ct900699r
4. S. Grimme, Comput. Mol. Sci. 1, 211 (2011). 10.1002/wcms.30
5. J. F. Dobson and T. Gould, J. Phys.: Condens. Matter 24, 073201 (2012). 10.1088/0953-8984/24/7/073201
6. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Chem. Rev. 112, 289 (2012). 10.1021/cr200107z
7. E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201
8. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
9. A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267
10. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 014104 (2006). 10.1063/1.2139668
11. E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006). 10.1063/1.2190220
12. E. R. Johnson and A. D. Becke, Chem. Phys. Lett. 432, 600 (2006). 10.1016/j.cplett.2006.10.094
13. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 124108 (2007). 10.1063/1.2768530
14. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007). 10.1063/1.2795701
15. A. Otero-de-la Roza and E. R. Johnson, J. Chem. Phys. 138, 054103 (2013). 10.1063/1.4789421
16. A. A. Arabi and A. D. Becke, J. Chem. Phys. 137, 014104 (2012). 10.1063/1.4731342
17. A. Otero-de-la Roza and E. R. Johnson, J. Chem. Phys. 136, 174109 (2012). 10.1063/1.4705760
18. A. Otero-de-la Roza and E. R. Johnson, J. Chem. Phys. 137, 054103 (2012). 10.1063/1.4738961
19. E. R. Johnson and A. Otero-de-la Roza, J. Chem. Theory Comput. 8, 5124 (2012). 10.1021/ct3006375
20. E. R. Johnson, J. Chem. Phys. 135, 234109 (2011). 10.1063/1.3670015
21. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
22. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
23. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
24. D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993). 10.1103/PhysRevA.47.4681
25. E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009). 10.1021/ct900365q
26. F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 5, 719 (2009). 10.1021/ct800522r
27. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
28. A. Becke, J. Chem. Phys. 85, 7184 (1986). 10.1063/1.451353
29. A. D. Becke, A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010). 10.1139/V10-073
30. O. A. Vydrov and T. V. Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
31. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010). 10.1103/PhysRevB.82.081101
32. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). 10.1103/PhysRevLett.80.890
33. M. Dion, H. Rydberg, E. Schröder, D. Langreth, and B. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
34. T. Thonhauser, V. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. Langreth, Phys. Rev. B 76, 125112 (2007). 10.1103/PhysRevB.76.125112
35. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
36. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000). 10.1063/1.481336
37. G. I. Csonka, J. P. Perdew, and A. Ruzsinszky, J. Chem. Theory Comput. 6, 3688 (2010). 10.1021/ct100488v
38. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
39. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587
40. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006). 10.1063/1.2409292
41. T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Phys. Chem. A 112, 12530 (2008). 10.1021/jp806573k
42. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001). 10.1021/jp004262z
43. E. R. Johnson, P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 129, 204112 (2008). 10.1063/1.3021474
44. D. Jacquemin, E. A. Perpete, G. E. Scuseria, I. Ciofini, and C. Adamo, J. Chem. Theory Comput. 4, 123 (2008). 10.1021/ct700187z
45. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006). 10.1063/1.2244560
46. J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005). 10.1103/PhysRevA.72.012510
47. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 123, 104307 (2005). 10.1063/1.2011396
48. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 234114 (2007). 10.1063/1.2747243
49. S. N. Steinmann, M. D. Wodrich, and C. Corminboeuf, Theor. Chem. Acc. 127, 429 (2010). 10.1007/s00214-010-0818-3
50. W. Hujo and S. Grimme, J. Chem. Theory Comput. 7, 3866 (2011). 10.1021/ct200644w
51. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
52. L. Goerigk and S. Grimme, Phys. Chem. Chem. Phys. 13, 6670 (2011). 10.1039/c0cp02984j
53. E. R. Johnson and A. D. Becke, J. Chem. Phys. 128, 124105 (2008). 10.1063/1.2894878
54. A. Stone, The Theory of Intermolecular Forces, International Series of Monographs on Chemistry Vol. 32 (Clarendon Press, 1997).
55. F. O. Kannemann and A. D. Becke, J. Chem. Phys. 136, 034109 (2012). 10.1063/1.3676064
56. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977). 10.1007/BF00549096
57. A. Becke and M. Roussel, Phys. Rev. A 39, 3761 (1989). 10.1103/PhysRevA.39.3761
58. P. W. Ayers, J. Math. Chem. 46, 86 (2009). 10.1007/s10910-008-9451-y
59. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1,Gaussian, Inc., Wallingford, CT, 2009.
60. M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. Windus, Comput. Phys. Commun. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018
61. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. Chiarotti, M. Cococcioni, I. Dabo, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
62. J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. Furlani, Phys. Rev. A 79, 042510 (2009). 10.1103/PhysRevA.79.042510
63. J. Thom H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
64. R. A. Kendall, J. Thom H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
65. D. E. Woon and J. Thom H. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
66. L. Gráfová, M. Pitoňák, J. Řezáč, and P. Hobza, J. Chem. Theory Comput. 6, 2365 (2010). 10.1021/ct1002253
67. L. A. Burns, Á. V. Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134, 084107 (2011). 10.1063/1.3545971
68. L. Molnar, X. He, B. Wang, K. Merz Jr., L. Molnar, X. He, B. Wang, K. Merz Jr., J. Chem. Phys. 131, 065102 (2009). 10.1063/1.3173809
69. J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
70. J. Perdew, A. Ruzsinszky, G. Csonka, O. Vydrov, G. Scuseria, L. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406
71. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
72. F. Hamprecht, A. Cohen, D. Tozer, and N. Handy, J. Chem. Phys. 109, 6264 (1998). 10.1063/1.477267
73. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
74. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
75. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
76. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). 10.1063/1.472933
77. P. Jurečka, J. Šponer, J. Černý, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
78. M. S. Marshall, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 135, 194102 (2011). 10.1063/1.3659142
79. See supplementary material at http://dx.doi.org/10.1063/1.4807330 E-JCPSA6-138-002321 for the calculated binding energies with each functional.
80. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). 10.1063/1.2213970
81. A. Ruzsinszky and J. P. Perdew, Comput. Theor. Chem. 963, 2 (2011). 10.1016/j.comptc.2010.09.002
82. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. 117, 6010 (2002). 10.1063/1.1501132
83. A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. 126, 191109 (2007). 10.1063/1.2741248
84. A. Otero-de-la Roza, E. R. Johnson, and J. Contreras-Garcia, Phys. Chem. Chem. Phys. 14, 12165 (2012). 10.1039/c2cp41395g
85. E. R. Johnson, O. J. Clarkin, and G. A. DiLabio, J. Phys. Chem. A 107, 9953 (2003). 10.1021/jp035315q
86. T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 132, 144104 (2010). 10.1063/1.3378024
87. J. Řezáč, K. E. Riley, and P. Hobza, J. Chem. Theory Comput. 7, 2427 (2011). 10.1021/ct2002946
88. G. A. DiLabio, E. R. Johnson, and A. Otero-de-la Roza, " An evaluation of the performance of conventional and dispersion-corrected density functional methods for hydrogen bonding interaction energies.," Phys. Chem. Chem. Phys. (in press).
89. J. C. Faver, M. L. Benson, X. He, B. P. Roberts, B. Wang, M. S. Marshall, M. R. Kennedy, C. D. Sherrill, and K. M. Merz, J. Chem. Theory Comput. 7, 790 (2011). 10.1021/ct100563b
90. E. Torres and G. A. DiLabio, J. Phys. Chem. Lett. 3, 1738 (2012). 10.1021/jz300554y
91. M. D. Wodrich, C. Corminboeuf, and P. v. R. Schleyer, Org. Lett. 8, 3631 (2006). 10.1021/ol061016i
92. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001). 10.1063/1.1321305
93. E. R. Johnson, J. Contreras-García, and W. Yang, J. Chem. Theory Comput. 8, 2676 (2012). 10.1021/ct300412g
94. S. Grimme, M. Steinmetz, and M. Korth, J. Org. Chem. 72, 2118 (2007). 10.1021/jo062446p
95. Y. Zhao and D. Truhlar, J. Chem. Theory Comput. 1, 415 (2005). 10.1021/ct049851d
96. E. R. Johnson and A. D. Becke, Can. J. Chem. 87, 1369 (2009). 10.1139/V09-102
97. E. R. Johnson, R. M. Dickson, and A. D. Becke, J. Chem. Phys. 126, 184104 (2007). 10.1063/1.2723118
98. J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao, Org. Lett. 12, 1440 (2010). 10.1021/ol100082z
99. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 127, 184104 (2007). 10.1063/1.2790009
100. E. E. Dahlke, R. M. Olson, H. R. Leverentz, and D. G. Truhlar, J. Phys. Chem. A 112, 3976 (2008). 10.1021/jp077376k
101. D. M. Bates and G. S. Tschumper, J. Phys. Chem. A 113, 3555 (2009). 10.1021/jp8105919
102. Y. Chen and H. Li, J. Phys. Chem. A 114, 11719 (2010). 10.1021/jp104822e
103. B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011). 10.1103/PhysRevLett.107.185701