A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Physical Chemistry Chemical Physics - Tập 19 Số 48 - Trang 32184-32215
Lars Goerigk1,2,3,4, Andreas Hansen5,6,7, Christoph Bauer5,6,7, Stephan Ehrlich5,6,7, Asim Najibi1,2,3,4, Stefan Grimme5,6,7
1Australia
2Parkville
3School of Chemistry, The University of Melbourne, Parkville, Australia
4The University of Melbourne
5Germany
6Mulliken Center for Theoretical Chemistry
7 Universität Bonn

Tóm tắt

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

Từ khóa


Tài liệu tham khảo

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

Becke, 2014, J. Chem. Phys., 140, 18A301, 10.1063/1.4869598

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

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

Curtiss, 1998, J. Chem. Phys., 109, 7764, 10.1063/1.477422

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

Goerigk, 2011, Phys. Chem. Chem. Phys., 13, 6670, 10.1039/c0cp02984j

Karton, 2011, Chem. Phys. Lett., 510, 165, 10.1016/j.cplett.2011.05.007

Margraf, 2017, Phys. Chem. Chem. Phys., 19, 9798, 10.1039/C7CP00757D

Zhao, 2005, Phys. Chem. Chem. Phys., 17, 43, 10.1039/b416937a

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

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

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

Rezac, 2008, Collect. Czech. Chem. Commun., 73, 1261, 10.1135/cccc20081261

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

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

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

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

Peverati, 2014, Philos. Trans. R. Soc., A, 372, 20120476, 10.1098/rsta.2012.0476

Yu, 2015, Phys. Chem. Chem. Phys., 17, 12146, 10.1039/C5CP01425E

Yu, 2016, J. Chem. Theory Comput., 12, 1280, 10.1021/acs.jctc.5b01082

Yu, 2016, Chem. Sci., 7, 5032, 10.1039/C6SC00705H

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

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

Mardirossian, 2016, J. Chem. Theory Comput., 12, 4303, 10.1021/acs.jctc.6b00637

Mardirossian, 2017, Mol. Phys., 115, 2315, 10.1080/00268976.2017.1333644

Peverati, 2012, J. Chem. Theory Comput., 8, 2310, 10.1021/ct3002656

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

Goerigk, 2014, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 4, 576

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

Kozuch, 2011, Phys. Chem. Chem. Phys., 13, 20104, 10.1039/c1cp22592h

Kozuch, 2013, J. Comput. Chem., 34, 2327, 10.1002/jcc.23391

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

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

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

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

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

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

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

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

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

Goerigk, 2011, ChemPhysChem, 12, 3421, 10.1002/cphc.201100826

Goerigk, 2015, J. Phys. Chem. Lett., 6, 3891, 10.1021/acs.jpclett.5b01591

Grimme, 2011, J. Comput. Chem., 32, 1456, 10.1002/jcc.21759

Eshuis, 2011, J. Phys. Chem. Lett., 2, 983, 10.1021/jz200238f

Hujo, 2011, J. Chem. Theory Comput., 7, 3866, 10.1021/ct200644w

Korth, 2011, J. Chem. Theory Comput., 7, 2929, 10.1021/ct200434a

Kruse, 2012, J. Org. Chem., 77, 10824, 10.1021/jo302156p

Bousquet, 2013, J. Chem. Theory Comput., 9, 3444, 10.1021/ct400358f

Goerigk, 2014, J. Chem. Theory Comput., 10, 968, 10.1021/ct500026v

Chan, 2016, J. Comput. Chem., 37, 183, 10.1002/jcc.23972

Montgomery, 1999, J. Chem. Phys., 110, 2822, 10.1063/1.477924

Montgomery Jr., 2000, J. Chem. Phys., 112, 6532, 10.1063/1.481224

Karton, 2012, J. Chem. Phys., 136, 124114, 10.1063/1.3697678

Karton, 2015, J. Comput. Chem., 36, 622, 10.1002/jcc.23837

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

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

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

Yu, 2015, J. Chem. Theory Comput., 11, 2968, 10.1021/acs.jctc.5b00083

Zhao, 2012, J. Chem. Theory Comput., 8, 2824, 10.1021/ct300457c

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

A. Karton , private communication

Friedrich, 2013, J. Chem. Theory Comput., 9, 5381, 10.1021/ct4008074

Friedrich, 2015, J. Chem. Theory Comput., 11, 3596, 10.1021/acs.jctc.5b00087

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

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

Karton, 2012, Mol. Phys., 110, 2477, 10.1080/00268976.2012.698316

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

Manna, 2016, J. Phys. Chem. A, 120, 153, 10.1021/acs.jpca.5b10266

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

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

Steinmann, 2009, J. Chem. Theory Comput., 5, 2950, 10.1021/ct9002509

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

Yu, 2014, Chem. Phys., 441, 166, 10.1016/j.chemphys.2014.07.015

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

Sure, 2017, Phys. Chem. Chem. Phys., 19, 14296, 10.1039/C7CP00735C

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

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

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

Goerigk, 2016, Can. J. Chem., 94, 1133, 10.1139/cjc-2016-0290

Karton, 2012, J. Chem. Theory Comput., 8, 3128, 10.1021/ct3004723

Karton, 2012, J. Phys. Chem. A, 116, 4211, 10.1021/jp301499y

Marshall, 2011, J. Chem. Phys., 135, 194102, 10.1063/1.3659142

Řezáč, 2011, J. Chem. Theory Comput., 7, 2427, 10.1021/ct2002946

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

Manna, 2017, J. Chem. Theory Comput., 13, 3136, 10.1021/acs.jctc.6b01046

Setiawan, 2015, J. Phys. Chem. A, 119, 1642, 10.1021/jp508270g

Kozuch, 2013, J. Chem. Theory Comput., 9, 1918, 10.1021/ct301064t

Rezac, 2012, J. Chem. Theory Comput., 8, 4285, 10.1021/ct300647k

Lao, 2015, J. Chem. Theory Comput., 11, 2473, 10.1021/ct5010593

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

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

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

Kesharwani, 2016, J. Chem. Theory Comput., 12, 444, 10.1021/acs.jctc.5b01066

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

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

Goerigk, 2013, Phys. Chem. Chem. Phys., 15, 7028, 10.1039/c3cp00057e

Fogueri, 2013, J. Phys. Chem. A, 117, 2269, 10.1021/jp312644t

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

Kruse, 2015, J. Chem. Theory Comput., 11, 4972, 10.1021/acs.jctc.5b00515

Kozuch, 2014, J. Phys. Chem. A, 118, 293, 10.1021/jp410723v

Karton, 2006, J. Chem. Phys., 125, 144108, 10.1063/1.2348881

Raghavachari, 1989, Chem. Phys. Lett., 157, 479, 10.1016/S0009-2614(89)87395-6

Knizia, 2009, J. Chem. Phys., 130, 054104, 10.1063/1.3054300

Riplinger, 2013, J. Chem. Phys., 139, 134101, 10.1063/1.4821834

Boys, 1970, Mol. Phys., 19, 553, 10.1080/00268977000101561

J. M. L. Martin and S.Parthiban , in Quantum-Mechanical Prediction of Thermochemical Data , ed. J. Cioslowski , Kluwer , Dordrecht , 2001 , pp. 31–65

http://www.thch.uni-bonn.de/GMTKN55

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

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

Dunning, Jr., 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153

Grimme, 2015, J. Chem. Phys., 143, 054107, 10.1063/1.4927476

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

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

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

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

Halkier, 1999, Chem. Phys. Lett., 302, 437, 10.1016/S0009-2614(99)00179-7

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

Peterson, 2002, J. Chem. Phys., 117, 10548, 10.1063/1.1520138

Peterson, 2010, J. Chem. Phys., 133, 174116, 10.1063/1.3503659

Prascher, 2011, Theor. Chem. Acc., 128, 69, 10.1007/s00214-010-0764-0

Grimme, 2013, Angew. Chem., Int. Ed., 52, 6306, 10.1002/anie.201300158

Risthaus, 2014, J. Comput. Chem., 35, 1509, 10.1002/jcc.23649

Liakos, 2015, J. Chem. Theory Comput., 11, 1525, 10.1021/ct501129s

Grimme, 2003, J. Comput. Chem., 24, 1529, 10.1002/jcc.10320

Grimme, 2017, J. Chem. Theory Comput., 13, 1989, 10.1021/acs.jctc.7b00118

Klamt, 1993, J. Chem. Soc., Perkin Trans. 2, 799, 10.1039/P29930000799

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

J. M. L. Martin , private communication

Zahn, 2013, Phys. Chem. Chem. Phys., 15, 13664, 10.1039/c3cp51682b

Yuan, 2014, J. Phys. Chem. A, 118, 7876, 10.1021/jp503460m

Hill, 2010, J. Chem. Phys., 132, 054108, 10.1063/1.3308483

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

Becke, 1988, Phys. Rev. A: At., Mol., Opt. Phys., 38, 3098, 10.1103/PhysRevA.38.3098

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

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

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

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

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

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

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

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

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

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

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

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

Vydrov, 2010, J. Chem. Phys., 133, 244103, 10.1063/1.3521275

Lin, 2013, J. Chem. Theory Comput., 9, 263, 10.1021/ct300715s

Mardirossian, 2014, Phys. Chem. Chem. Phys., 16, 9904, 10.1039/c3cp54374a

Sun, 2015, Phys. Rev. Lett., 115, 036402, 10.1103/PhysRevLett.115.036402

Boese, 2001, J. Chem. Phys., 114, 5497, 10.1063/1.1347371

Ernzerhof, 1998, J. Chem. Phys., 109, 3313, 10.1063/1.476928

Zhao, 2008, J. Chem. Theory Comput., 4, 1849, 10.1021/ct800246v

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

Peverati, 2011, J. Phys. Chem. Lett., 2, 1991, 10.1021/jz200616w

Gill, 1996, Mol. Phys., 89, 433, 10.1080/002689796173813

J. P. Perdew , in Proceedings of the 21st Annual International Symposium on the Electronic Structure ofSolids , ed. P. Ziesche and H. Eschrig , Akademie Verlag , Berlin , 1991 , p. 11

Hammer, 1999, Phys. Rev. B: Condens. Matter Mater. Phys., 59, 7413, 10.1103/PhysRevB.59.7413

Reimers, 2015, Proc. Natl. Acad. Sci. U. S. A., 112, E6101, 10.1073/pnas.1516984112

Xu, 2004, Proc. Natl. Acad. Sci. U. S. A., 101, 2673, 10.1073/pnas.0308730100

How, 2001, Chem. Phys. Lett., 341, 319, 10.1016/S0009-2614(01)00581-4

Hamprecht, 1998, J. Chem. Phys., 109, 6264, 10.1063/1.477267

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

Wilson, 2001, J. Chem. Phys., 115, 9233, 10.1063/1.1412605

Schmider, 1998, J. Chem. Phys., 108, 9624, 10.1063/1.476438

Henderson, 2008, J. Chem. Theory Comput., 4, 1254, 10.1021/ct800149y

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

Heyd, 2003, J. Chem. Phys., 118, 8207, 10.1063/1.1564060

Heyd, 2006, J. Chem. Phys., 124, 219906, 10.1063/1.2204597

Moellmann, 2014, J. Phys. Chem. C, 118, 7615, 10.1021/jp501237c

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

Perdew, 2009, Phys. Rev. Lett., 103, 026403, 10.1103/PhysRevLett.103.026403

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

Zhao, 2005, Phys. Chem. Chem. Phys., 7, 43, 10.1039/b416937a

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

Boese, 2002, J. Chem. Phys., 116, 9559, 10.1063/1.1476309

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

Perdew, 1999, Phys. Rev. Lett., 82, 2544, 10.1103/PhysRevLett.82.2544

Brandenburg, 2016, Phys. Rev. B: Condens. Matter Mater. Phys., 94, 115144, 10.1103/PhysRevB.94.115144

Peverati, 2011, J. Phys. Chem. Lett., 2, 2810, 10.1021/jz201170d

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

Peverati, 2011, J. Chem. Phys., 135, 191102, 10.1063/1.3663871

Peverati, 2012, J. Phys. Chem. Lett., 3, 117, 10.1021/jz201525m

Peverati, 2012, Phys. Chem. Chem. Phys., 14, 16187, 10.1039/c2cp42576a

Peverati, 2012, Phys. Chem. Chem. Phys., 14, 13171, 10.1039/c2cp42025b

Henderson, 2009, J. Chem. Phys., 131, 044108, 10.1063/1.3185673

Austin, 2012, J. Chem. Theory Comput., 8, 4989, 10.1021/ct300778e

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

Grimme, 2006, Phys. Chem. Chem. Phys., 8, 4398, 10.1039/b608478h

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

Neese, 2012, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2, 73

ORCA – an ab initio, density functional and semiempirical program package, V. 4.0.0, F. Neese, MPI für Chemische Energiekonversion, Mülheim A. D. Ruhr, Germany, 2017

TURBOMOLE, V7. 1.1, 2016, developed by University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989–2007, available from http://www.turbomole.com

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

Becke, 2005, J. Chem. Phys., 123, 154101, 10.1063/1.2065267

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

Gráfová, 2010, J. Chem. Theory Comput., 6, 2365, 10.1021/ct1002253

Taylor, 2016, J. Chem. Phys., 145, 124105, 10.1063/1.4961095

Smith, 2016, J. Phys. Chem. Lett., 7, 2197, 10.1021/acs.jpclett.6b00780

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

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

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

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. Theory Comput., 6, 395, 10.1021/ct900639j

Izsak, 2011, J. Chem. Phys., 135, 144105, 10.1063/1.3646921

Weigend, 2002, J. Chem. Phys., 116, 3175, 10.1063/1.1445115

Schwabe, 2013, J. Phys. Chem. A, 117, 2879, 10.1021/jp401495u

Werner, 2012, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2, 242

Hättig, 2010, J. Chem. Phys., 132, 231102, 10.1063/1.3442368

Riplinger, 2016, J. Chem. Phys., 144, 024109, 10.1063/1.4939030

Grimme, 2016, Chem. Rev., 116, 5105, 10.1021/acs.chemrev.5b00533

Grimme, 2011, Angew. Chem., Int. Ed., 50, 12639, 10.1002/anie.201103615

Grimme, 2013, Phys. Chem. Chem. Phys., 15, 16031, 10.1039/c3cp52293h

Hujo, 2013, J. Chem. Theory Comput., 9, 308, 10.1021/ct300813c

Goerigk, 2013, J. Chem. Theory Comput., 9, 3240, 10.1021/ct400321m

Goerigk, 2014, J. Phys. Chem. B, 118, 14612, 10.1021/jp510148h

Rösel, 2017, J. Am. Chem. Soc., 139, 7428, 10.1021/jacs.7b01879

Grimme, 2011, ChemPhysChem, 12, 1258, 10.1002/cphc.201100127

Zheng, 2017, J. Chem. Inf. Model., 57, 1535, 10.1021/acs.jcim.7b00022

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

DFT Poll 2017 organised by M. Swart, M. Bickelhaupt and M. Duran, see http://www.marcelswart.eu/dft-poll/2017.html#start

Wang, 2016, J. Phys. Chem. A, 120, 737, 10.1021/acs.jpca.5b08854

Verma, 2017, Phys. Chem. Chem. Phys., 19, 13049, 10.1039/C7CP01263B

Mardirossian, 2015, J. Chem. Phys., 142, 074111, 10.1063/1.4907719

Mardirossian, 2016, J. Chem. Phys., 144, 214110, 10.1063/1.4952647