Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex

Journal of Chemical Physics

Volumn 140, Issue 10, 2014, Pages

  Witte, Jonathon ^a,b   Neaton, Jeffrey B ^a,b   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINDING ENERGY; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRIC CIRCUIT BREAKERS; ELECTRONIC STRUCTURE; LIGANDS; VAN DER WAALS FORCES;

COMPLETE BASIS SET LIMIT; COUPLED-CLUSTER APPROACH; DENSITY FUNCTIONALS; METAL ORGANIC FRAMEWORK; NONLOCAL CORRELATIONS; PERTURBATION THEORY; PERTURBATIVE TRIPLE EXCITATIONS; VAN DER WAALS CORRECTION;

CARBON DIOXIDE;

EID: 84896324161     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4867698     Document Type: Article

References (88)

1. J.-R. Li, Y. Ma, M. C. McCarthy, J. Sculley, J. Yu, H.-K. Jeong, P. B. Balbuena, and H.-C. Zhou, Coord. Chem. Rev. 255, 1791 (2011). 10.1016/j.ccr.2011.02.012
2. S. L. James, Chem. Soc. Rev. 32, 276 (2003). 10.1039/b200393g
3. D. Britt, H. Furukawa, B. Wang, T. G. Glover, and O. M. Yaghi, Proc. Natl. Acad. Sci. U.S.A. 106, 20637 (2009). 10.1073/pnas.0909718106
4. S. R. Caskey, A. G. Wong-Foy, and A. J. Matzger, J. Am. Chem. Soc. 130, 10870 (2008). 10.1021/ja8036096
5. P. D. C. Dietzel, R. E. Johnsen, H. Fjellvåg, S. Bordiga, E. Groppo, S. Chavan, and R. Blom, Chem. Commun. 2, 5125 (2008). 10.1039/b810574j
6. E. D. Bloch, D. Britt, C. Lee, C. J. Doonan, F. J. Uribe-Romo, H. Furukawa, J. R. Long, and O. M. Yaghi, J. Am. Chem. Soc. 132, 14382 (2010). 10.1021/ja106935d
7. L. Valenzano, B. Civalleri, K. Sillar, and J. Sauer, J. Phys. Chem. C 115, 21777 (2011). 10.1021/jp205869k
8. R. Poloni, B. Smit, and J. B. Neaton, J. Am. Chem. Soc. 134, 6714 (2012). 10.1021/ja2118943
9. R. Poloni, B. Smit, and J. B. Neaton, J. Phys. Chem. A 116, 4957 (2012). 10.1021/jp302190v
10. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. 130, 194703 (2009). 10.1063/1.3120909
11. A. Torrisi, C. Mellot-Draznieks, and R. G. Bell, J. Chem. Phys. 132, 044705 (2010). 10.1063/1.3276105
12. I. D. Mackie and G. A. DiLabio, Phys. Chem. Chem. Phys. 13, 2780 (2011). 10.1039/c0cp01537g
13. L. Chen, F. Cao, and H. Sun, Int. J. Quantum Chem. 113, 2261 (2013). 10.1002/qua.24444
14. J.-W. Shen, K. B. Domafiski, O. Kitao, K. Nakanishi, and M. Carlo, Fluid Phase Equilib. 104, 375 (1995). 10.1016/0378-3812(94)02662-K
15. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
16. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140. A1133
17. J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. 123, 062201 (2005). 10.1063/1.1904565
18. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
19. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
20. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
21. S. Grimme, WIREs Comput. Mol. Sci. 1, 211 (2011). 10.1002/wcms.30
22. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
23. A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267
24. E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201
25. E. R. Johnson and G. A. DiLabio, Chem. Phys. Lett. 419, 333 (2006). 10.1016/j.cplett.2005.11.099
26. J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. Furlani, Phys. Rev. A 79, 042510 (2009). 10.1103/PhysRevA.79.042510
27. A. D. Becke, A. A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010). 10.1139/V10-073
28. A. A. Arabi and A. D. Becke, J. Chem. Phys. 137, 014104 (2012). 10.1063/1.4731342
29. O. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009). 10.1103/PhysRevLett.103.063004
30. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
31. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
32. K. Lee, D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010). 10.1103/PhysRevB.82.081101
33. J. Klimeš and A. Michaelides, J. Chem. Phys. 137, 120901 (2012). 10.1063/1.4754130
34. K. Eichkorn, O. Treutler, H. Ohm, H. Marco, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995). 10.1016/0009-2614(95)00621-A
35. F. Weigend, M. Haser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
36. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993). 10.1016/0009-2614(93)87156-W
37. Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. 102, 6692 (2005). 10.1073/pnas.0408475102
38. P. Hobza, H. Selzle, and E. Schlag, J. Phys. Chem. 100, 18790 (1996). 10.1021/jp961239y
39. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
40. M. Goldey and M. Head-Gordon, J. Phys. Chem. Lett. 3, 3592 (2012). 10.1021/jz301694b
41. M. Goldey, A. Dutoi, and M. Head-Gordon, Phys. Chem. Chem. Phys. 15, 15869 (2013). 10.1039/c3cp51826d
42. M. Besnard, M. I. Cabaço, D. Talaga, and Y. Danten, J. Chem. Phys. 129, 224511 (2008). 10.1063/1.3037025
43. K. Wolinski and P. Pulay, J. Chem. Phys. 118, 9497 (2003). 10.1063/1.1562606
44. W. Liang and M. Head-Gordon, J. Phys. Chem. A 108, 3206 (2004). 10.1021/jp0374713
45. R. P. Steele, R. A. DiStasio, Y. Shao, J. Kong, and M. Head-Gordon, J. Chem. Phys. 125, 074108 (2006). 10.1063/1.2234371
46. R. P. Steele, R. A. DiStasio, and M. Head-Gordon, J. Chem. Theory Comput. 5, 1560 (2009). 10.1021/ct900058p
47. R. P. Steele, R. A. Distasio, M. Head-Gordon, Y. Li, and G. Galli, Phys. Chem. Chem. Phys. 12, 82 (2010). 10.1039/b902194a
48. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
49. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
50. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
51. M. Head-Gordon, J. Pople, and M. Frisch, Chem. Phys. Lett. 153, 503 (1988). 10.1016/0009-2614(88)85250-3
52. K. Raghavachari, G. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
53. A. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
54. C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
55. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
56. P. Stephens, F. Devlin, C. Chabalowski, and M. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
57. A. Becke, J. Chem. Phys. 107, 8554 (1997). 10.1063/1.475007
58. J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
59. C. Adamo, G. E. Scuseria, and V. Barone, J. Chem. Phys. 111, 2889 (1999). 10.1063/1.479571
60. J. Tao, J. Perdew, V. Staroverov, and G. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
61. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003). 10.1063/1.1626543
62. Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006). 10.1063/1.2370993
63. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
64. R. Peverati and D. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011). 10.1021/jz201170d
65. J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). 10.1063/1.2834918
66. J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008). 10.1039/b810189b
67. N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. (published online). 10.1039/C3CP54374A
68. E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009). 10.1021/ct900365q
69. J. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
70. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800-R (1986). 10.1103/PhysRevB.33.8800
71. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
72. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Phys. Chem. A 103, 8265 (1999). 10.1021/jp9909309
73. S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/ 00268977000101561
74. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 197, 499 (1992). 10.1016/0009-2614(92)85807-M
75. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. a. DiStasio, R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
76. M. D. Hanwell, D. E. Curtis, D. C. Lonie, T. Vandermeersch, E. Zurek, and G. R. Hutchison, J. Cheminf. 4, 1 (2012). 10.1186/1758-2946-4-1
77. A. Szabo and N. S. Ostlund, J. Chem. Phys. 67, 4351 (1977). 10.1063/1.434580
78. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe, J. Chem. Phys. 109, 2169 (1998). 10.1063/1.476730
79. E. R. Johnson, A. D. Becke, C. D. Sherrill, and G. A. DiLabio, J. Chem. Phys. 131, 034111 (2009). 10.1063/1.3177061
80. N. Mardirossian and M. Head-Gordon, J. Chem. Theory Comput. 9, 4453 (2013). 10.1021/ct400660j
81. K. Berland, O. Borck, and P. Hyldgaard, Comput. Phys. Commun. 182, 1800 (2011). 10.1016/j.cpc.2010.12.025
82. K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schröder, P. Hyldgaard, and B. I. Lundqvist, J. Phys. Condens. Matter 24, 424213 (2012). 10.1088/0953-8984/24/42/424213
83. O. A. Vydrov and T. Van Voorhis, J. Chem. Theory Comput. 8, 1929 (2012). 10.1021/ct300081y
84. M. Rana, H. Koh, J. Hwang, and D. J. Siegel, J. Phys. Chem. C 116, 16957 (2012). 10.1021/jp3051164
85. W. Hujo and S. Grimme, J. Chem. Theory Comput. 7, 3866 (2011). 10.1021/ct200644w
86. P. Verma, X. Xu, and D. G. Truhlar, J. Phys. Chem. C 117, 12648 (2013). 10.1021/jp402884h
87. K. Sumida, D. Stück, L. Mino, J.-D. Chai, E. D. Bloch, O. Zavorotynska, L. J. Murray, M. Dincǎ, S. Chavan, S. Bordiga, M. Head-Gordon, and J. R. Long, J. Am. Chem. Soc. 135, 1083 (2013). 10.1021/ja310173e
88. See supplemental material at http://dx.doi.org/10.1063/1.4867698 E-JCPSA6-140-003411 for optimized equilibrium geometries associated with possible symmetries, stretched geometries used in the determination of binding energies, and CP and noCP binding energies for all methods.