A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Physical Chemistry Chemical Physics - Tập 13 Số 14 - Trang 6670 - 2011
Lars Goerigk1, Stefan Grimme
1Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Corrensstraße 40, D-48149 Münster, Germany

Tóm tắt

Từ khóa


Tài liệu tham khảo

Hohenberg, 1964, Phys. Rev. B, 136, 864, 10.1103/PhysRev.136.B864

Kohn, 1965, Phys. Rev., 140, A1133, 10.1103/PhysRev.140.A1133

Zhang, 1998, J. Chem. Phys., 109, 2604, 10.1063/1.476859

Gritsenko, 2000, J. Phys. Chem. A, 104, 8558, 10.1021/jp001061m

Ruzsinszky, 2007, J. Chem. Phys., 126, 104102, 10.1063/1.2566637

Mori-Sanchez, 2006, J. Chem. Phys., 125, 201102, 10.1063/1.2403848

Kristyán, 1994, Chem. Phys. Lett., 229, 175, 10.1016/0009-2614(94)01027-7

Hobza, 1995, J. Comput. Chem., 16, 1315, 10.1002/jcc.540161102

Pérez-Jordá, 1995, Chem. Phys. Lett., 233, 134, 10.1016/0009-2614(94)01402-H

Pérez-Jordá, 1999, J. Chem. Phys., 110, 1916, 10.1063/1.477858

Pople, 1989, J. Chem. Phys., 90, 5622, 10.1063/1.456415

Curtiss, 1997, J. Chem. Phys., 106, 1063, 10.1063/1.473182

Curtiss, 2000, J. Chem. Phys., 112, 7374, 10.1063/1.481336

Curtiss, 2005, J. Chem. Phys., 123, 124107, 10.1063/1.2039080

Lynch, 2003, J. Phys. Chem. A, 107, 8996, 10.1021/jp035287b

Zhao, 2006, J. Phys. Chem. A, 110, 10478, 10.1021/jp0630626

Zhao, 2005, J. Chem. Theor. Comput., 1, 415, 10.1021/ct049851d

Zhao, 2008, J. Phys. Chem. C, 112, 6860, 10.1021/jp7112363

Zhao, 2004, J. Phys. Chem. A, 108, 2715, 10.1021/jp049908s

Zhao, 2005, J. Phys. Chem. A, 109, 2012, 10.1021/jp045141s

Zhao, 2009, J. Phys. Chem. A, 113, 5786, 10.1021/jp811054n

Zhao, 2008, Theor. Chem. Acc., 120, 215, 10.1007/s00214-007-0310-x

Zhao, 2009, J. Chem. Theor. Comput., 5, 324, 10.1021/ct800386d

Jurečka, 2006, Phys. Chem. Chem. Phys., 8, 1985, 10.1039/B600027D

Takatani, 2010, J. Chem. Phys., 132, 144104, 10.1063/1.3378024

Podeszwa, 2010, Phys. Chem. Chem. Phys., 12, 5974, 10.1039/b926808a

Grimme, 2007, J. Org. Chem., 72, 2118, 10.1021/jo062446p

Korth, 2009, J. Chem. Theor. Comput., 5, 993, 10.1021/ct800511q

Goerigk, 2010, J. Chem. Theor. Comput., 6, 107, 10.1021/ct900489g

Goerigk, 2011, J. Chem. Theor. Comput., 7, 291, 10.1021/ct100466k

Becke, 1996, J. Chem. Phys., 104, 1040, 10.1063/1.470829

Grimme, 2003, J. Chem. Phys., 118, 9095, 10.1063/1.1569242

Jung, 2004, J. Chem. Phys., 121, 9793, 10.1063/1.1809602

Almlöf, 1991, Chem. Phys. Lett., 181, 319, 10.1016/0009-2614(91)80078-C

Grimme, 2006, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495

Grimme, 2010, J. Chem. Phys., 132, 154104, 10.1063/1.3382344

Grimme, 2010, J. Comput. Chem, 10.1002/jcc.21759

Perdew, 2005, J. Chem. Phys., 123, 62201, 10.1063/1.1904565

Karton, 2008, J. Phys. Chem. A, 112, 12868, 10.1021/jp801805p

Curtiss, 1991, J. Chem. Phys., 94, 7221, 10.1063/1.460205

Parthiban, 2001, J. Chem. Phys., 114, 6014, 10.1063/1.1356014

Guner, 2003, J. Phys. Chem. A, 107, 11445, 10.1021/jp035501w

Ess, 2005, J. Phys. Chem. A, 109, 9542, 10.1021/jp052504v

Grimme, 2006, J. Phys. Chem. A, 110, 2583, 10.1021/jp057329x

Dinadayalane, 2002, J. Phys. Chem. A, 106, 1627, 10.1021/jp013910r

Neese, 2009, J. Chem. Theor. Comput., 5, 3060, 10.1021/ct9003299

Johnson, 2008, J. Chem. Phys., 129, 204112, 10.1063/1.3021474

Grimme, 2010, Angew. Chem., Int. Ed., 49, 1402, 10.1002/anie.200905484

Huenerbein, 2010, Phys. Chem. Chem. Phys., 12, 6940, 10.1039/c003951a

Piacenza, 2004, J. Comput. Chem., 25, 83, 10.1002/jcc.10365

Woodcock, 2002, J. Phys. Chem. A, 106, 11923, 10.1021/jp0212895

Schreiner, 2006, Org. Lett., 8, 3635, 10.1021/ol0610486

Lepetit, 2007, J. Phys. Chem. A, 111, 136, 10.1021/jp064066d

Lee, 2005, J. Phys. Chem. A, 109, 11927, 10.1021/jp040705d

Grimme, 2006, J. Chem. Phys., 124, 034108, 10.1063/1.2148954

Krieg, 2010, Mol. Phys., 108, 2655, 10.1080/00268976.2010.519729

Schwabe, 2007, Phys. Chem. Chem. Phys., 9, 3397, 10.1039/b704725h

Grimme, 2006, Angew. Chem., Int. Ed., 45, 4460, 10.1002/anie.200600448

Bryantsev, 2009, J. Chem. Theor. Comput., 5, 1016, 10.1021/ct800549f

Goll, 2005, Phys. Chem. Chem. Phys., 7, 3917, 10.1039/b509242f

Ogilvie, 1992, J. Mol. Struct., 273, 277, 10.1016/0022-2860(92)87094-C

Ogilvie, 1993, J. Mol. Struct., 291, 313, 10.1016/0022-2860(93)85053-W

Runeberg, 1998, Int. J. Quantum Chem., 66, 131, 10.1002/(SICI)1097-461X(1998)66:2<131::AID-QUA4>3.0.CO;2-W

Řeha, 2005, Chem.–Eur. J., 11, 6803, 10.1002/chem.200500465

Gruzman, 2009, J. Phys. Chem. A, 113, 11974, 10.1021/jp903640h

Csonka, 2009, J. Chem. Theor. Comput., 5, 679, 10.1021/ct8004479

Wilke, 2009, J. Chem. Theor. Comput., 5, 1511, 10.1021/ct900005c

Becke, 2005, J. Chem. Phys., 122, 154101, 10.1063/1.2065267

Johnson, 2005, J. Chem. Phys., 123, 024101, 10.1063/1.1949201

Johnson, 2006, J. Chem. Phys., 124, 174104, 10.1063/1.2190220

Zhao, 2011, J. Chem. Theor. Comput., 10.1021/ct1006604

Ahlrichs, 1989, Chem. Phys. Lett., 162, 165, 10.1016/0009-2614(89)85118-8

Eichkorn, 1995, Chem. Phys. Lett., 240, 283, 10.1016/0009-2614(95)00621-A

Hättig, 2000, J. Chem. Phys., 113, 5154, 10.1063/1.1290013

Slater, 1951, Phys. Rev., 81, 385, 10.1103/PhysRev.81.385

Perdew, 1992, Phys. Rev. B: Condens. Matter, 45, 13244, 10.1103/PhysRevB.45.13244

Vosko, 1980, Can. J. Phys., 58, 1200, 10.1139/p80-159

Becke, 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

Perdew, 1986, Phys. Rev. B: Condens. Matter, 33, 8822, 10.1103/PhysRevB.33.8822

Perdew, 1986, Phys. Rev. B: Condens. Matter, 34, 7406, 10.1103/PhysRevB.34.7406

Tsuneda, 1999, J. Chem. Phys., 110, 10664, 10.1063/1.479012

Lee, 1988, Phys. Rev. B: Condens. Matter, 37, 785, 10.1103/PhysRevB.37.785

Miehlich, 1989, Chem. Phys. Lett., 157, 200, 10.1016/0009-2614(89)87234-3

Adamo, 1998, J. Chem. Phys., 108, 664, 10.1063/1.475428

Handy, 2001, Mol. Phys., 99, 403, 10.1080/00268970010018431

Perdew, 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Perdew, 2008, Phys. Rev. Lett., 100, 136406, 10.1103/PhysRevLett.100.136406

Zhang, 1998, Phys. Rev. Lett., 80, 890, 10.1103/PhysRevLett.80.890

Murray, 2009, J. Chem. Theor. Comput., 5, 2754, 10.1021/ct900365q

Swart, 2009, J. Chem. Phys., 131, 094103, 10.1063/1.3213193

Swart, 2010, J. Comput. Chem., 10.1002/jcc.21693

Tao, 2003, Phys. Rev. Lett., 91, 146401, 10.1103/PhysRevLett.91.146401

Zhao, 2006, J. Chem. Phys., 125, 194101, 10.1063/1.2370993

Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Stephens, 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001

Becke, 1993, J. Chem. Phys., 98, 1372, 10.1063/1.464304

Ernzerhof, 1999, J. Chem. Phys., 110, 5029, 10.1063/1.478401

Adamo, 1999, J. Chem. Phys., 110, 6158, 10.1063/1.478522

Grimme, 2005, J. Phys. Chem. A, 109, 3067, 10.1021/jp050036j

Staroverov, 2003, J. Chem. Phys., 119, 12129, 10.1063/1.1626543

Zhao, 2005, J. Phys. Chem. A, 109, 5656, 10.1021/jp050536c

Zhao, 2004, J. Phys. Chem. A, 108, 6908, 10.1021/jp048147q

Boese, 2004, J. Chem. Phys., 121, 3405, 10.1063/1.1774975

Zhao, 2005, J. Chem. Phys., 123, 161103, 10.1063/1.2126975

Zhao, 2006, J. Chem. Theor. Comput., 2, 364, 10.1021/ct0502763

Zhao, 2007, J. Phys. Chem. A, 110, 13126, 10.1021/jp066479k

Yanai, 2004, Chem. Phys. Lett., 393, 51, 10.1016/j.cplett.2004.06.011

Vydrov, 2006, J. Chem. Phys., 125, 234109, 10.1063/1.2409292

Chai, 2008, Phys. Chem. Chem. Phys., 10, 6615, 10.1039/b810189b

Kozuch, 2010, J. Phys. Chem. C, 114, 20801, 10.1021/jp1070852

Zhang, 2009, Proc. Natl. Acad. Sci. U. S. A., 106, 4963, 10.1073/pnas.0901093106

Weigend, 2005, Phys. Chem. Chem. Phys., 7, 3297, 10.1039/b508541a

Kendall, 1992, J. Chem. Phys., 96, 6796, 10.1063/1.462569

Metz, 2000, J. Chem. Phys., 113, 2563, 10.1063/1.1305880

Peterson, 2003, J. Chem. Phys., 119, 11113, 10.1063/1.1622924

Fink, 2010, J. Chem. Phys., 133, 174113, 10.1063/1.3503041

Halkier, 1998, Chem. Phys. Lett., 286, 243, 10.1016/S0009-2614(98)00111-0

Weigend, 2002, Phys. Chem. Chem. Phys., 4, 4285, 10.1039/b204199p

Weigend, 1998, Chem. Phys. Lett., 294, 143, 10.1016/S0009-2614(98)00862-8

Eichkorn, 1997, Theor. Chem. Acc., 97, 119, 10.1007/s002140050244

Grimme, 2004, J. Comput. Chem., 25, 1463, 10.1002/jcc.20078

Jurečka, 2007, J. Comput. Chem., 28, 555, 10.1002/jcc.20570

Voorhis, 1998, J. Chem. Phys., 109, 400, 10.1063/1.476577

Bacskay, 1981, Chem. Phys., 61, 385, 10.1016/0301-0104(81)85156-7

Martin, 2001, Comput. Phys. Commun., 133, 189, 10.1016/S0010-4655(00)00174-0

Papas, 2006, THEOCHEM, 768, 175, 10.1016/j.theochem.2006.05.010

Dressler, 1997, Chem. Phys. Lett., 273, 71, 10.1016/S0009-2614(97)00552-6

Termath, 1996, Chem. Phys. Lett., 255, 187, 10.1016/0009-2614(96)00351-X

Johnson, 2004, Chem. Phys. Lett., 394, 334, 10.1016/j.cplett.2004.07.029

Gräfenstein, 2007, J. Chem. Phys., 127, 164113, 10.1063/1.2794038

Gräfenstein, 2007, J. Chem. Phys., 127, 214103, 10.1063/1.2800011

Johnson, 2009, J. Chem. Phys., 131, 034111, 10.1063/1.3177061

Johnson, 2009, J. Chem. Phys., 131, 034111, 10.1063/1.3177061

Fusti-Molnar, 2009, J. Chem. Phys., 131, 065102, 10.1063/1.3173809

Jiménez-Hoyos, 2008, Phys. Chem. Chem. Phys., 10, 6621, 10.1039/b810877c

Wheeler, 2010, J. Chem. Theor. Comput., 6, 395, 10.1021/ct900639j

Gill, 1993, Chem. Phys. Lett., 209, 506, 10.1016/0009-2614(93)80125-9

Jacquemin, 2008, J. Chem. Theor. Comput., 4, 123, 10.1021/ct700187z

Jacquemin, 2011, Theor. Chem. Acc., 128, 127, 10.1007/s00214-010-0783-x

Tian, 2010, J. Chem. Theor. Comput., 6, 2086, 10.1021/ct100148h

Goerigk, 2010, J. Chem. Phys., 132, 184103, 10.1063/1.3418614

Langreth, 1977, Phys. Rev. B: Solid State, 15, 2884, 10.1103/PhysRevB.15.2884

Paier, 2010, J. Chem. Phys., 132, 094103, 10.1063/1.3317437

Eshuis, 2010, J. Chem. Phys., 132, 234114, 10.1063/1.3442749

Csonka, 2010, J. Chem. Theor. Comput., 6, 3688, 10.1021/ct100488v

Tarnopolsky, 2008, J. Phys. Chem. A, 112, 3, 10.1021/jp710179r

Graham, 2009, J. Phys. Chem. A, 113, 9861, 10.1021/jp9042864

Hehre, 1972, J. Chem. Phys., 56, 2257, 10.1063/1.1677527

Kruse, 2009, J. Phys. Chem. C, 113, 17006, 10.1021/jp904542k

Hübner, 2004, J. Phys. Chem. A, 108, 3019, 10.1021/jp031102p

Donchev, 2007, J. Chem. Phys., 126, 124706, 10.1063/1.2717174

Rubs, 2009, ChemPhysChem, 10, 1868, 10.1002/cphc.200900057

Lochan, 2005, J. Phys. Chem. A, 109, 7598, 10.1021/jp0514426

Tzeli, 2011, Phys. Chem. Chem. Phys., 13, 954, 10.1039/C0CP00180E