References
- Hohenberg-Kohn theorems: Phys. Rev. B 1964, 136, 864
[abstract]
- Kohn-Sham scheme: Phys. Rev. A 1965, 140, 1133
[abstract]
- APBE: Constantin, Fabiano, Laricchia, Della Sala, Phys. Rev. Lett. 2011, 106, 186406
[abstract]
- B2PLYP: Grimme, J. Chem. Phys. 2006, 124, 034108
[abstract]
- B3LYP: Stephens, Devlin, Chabalowski, Frisch, J. Phys. Chem. 1994, 98, 11623
[abstract]
- B3LYP-D: Stephens, Devlin, Chabalowski, Frisch, J. Phys. Chem. 1994, 98, 11623
[abstract];
Grimme, J. Comput. Chem. 2006, 27, 1787
[abstract]
- B3LYP*: Reiher, Salomon, Hess, Theor. Chem. Acc. 2001, 107, 48
[abstract]
- B3PW91: Becke, J. Chem. Phys. 1993, 98, 5648
[abstract]
- B97-3c: Brandenburg, Bannwarth, Hansen, Grimme, J. Chem. Phys. 2018, 148, 064104
[abstract]
- B97-D: Grimme, J. Comput. Chem. 2006, 27, 1787
[abstract]
- B97M-V: Mardirossian, Head-Gordon, J. Chem. Phys. 2015, 142, 074111
[abstract]
- BEEF-vdW: Wellendorff, Lundgaard, Møgelhøj, Petzold, Landis, Nørskov, Bligaard, Jacobsen, Phys. Rev. B 2012, 85, 235149
[abstract]
- BHandH: Becke, J. Chem. Phys. 1993, 98, 1372
[abstract]
- BLOC: Constantin, Fabiano, Della Sala, J. Chem. Theory Comp. 2013, 9, 2256
[abstract]
- BLYP: Becke, Phys. Rev. A 1988, 38, 3098
[abstract] ;
Lee, Yang, Parr, Phys. Rev. B 1988, 37, 785
[abstract]
- BMK: Boese, Martin, J. Chem. Phys. 2004, 121, 3405
[abstract]
- BP86: Becke, Phys. Rev. A 1988, 38, 3098
[abstract] ;
Perdew, Phys. Rev. B 1986, 33, 8822
[abstract]
- CAM-B3LYP: Yanai, Tew, Handy, Chem. Phys. Lett. 2004, 393, 51
[abstract]
- Chachiyo GGA: Chachiyo, Chachiyo, Comp. Theor. Chem. 2020, 1172, 112669
[abstract]
- DM21: Kirkpatrick, McMorrow, Turban, Gaunt, Spencer, Matthews, Obika, Thiry, Fortunato, Pfau1, Román Castellanos, Petersen, Nelson, Kohli, Mori-Sánchez, Hassabis, Cohen, Science 2021, 374, 1385
[abstract]
- DSD-BLYP: Kozuch, Gruzman, Martin, J. Phys. Chem. C, 2010, 114, 20801
[abstract]
- DSD-PBEP86: Kozuch, Martin, Phys. Chem. Chem. Phys., 2011, 13, 20104
[abstract]
- Gau-PBE: Song, Yamashita, Hirao, J. Chem. Phys. 2011, 135, 071103
[abstract]
- HSE: Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 2003, 118, 8207
[abstract]
- KT1: Keal, Tozer, J. Chem. Phys. 2003, 119, 3015
[abstract]
- LB94: van Leeuwen, Baerends, Phys. Rev. A 1994, 49, 2421
[abstract]
- LC-DFT: Leininger, Stoll, Werner, Savin, Chem. Phys. Lett. 1997, 275, 151
[abstract] ;
Iikura, Tsuneda, Yanai, Hirao, J. Chem. Phys. 2001, 115, 3540
[abstract] ;
Tawada, Tsuneda, Yanagisawa, Yanai, Hirao, J. Chem. Phys. 2004, 120, 8425
[abstract] ;
Henderson, Izmaylov, Scuseria, Savin, J. Chem. Phys. 2007, 127, 221103
[abstract]
- LC-PBE: Song, Hirosawa, Tsuneda, Hirao, J. Chem. Phys. 2007, 126, 154105
[abstract]
- LC-ωPBE: Vydrov, Scuseria, J. Chem. Phys. 2006, 125, 234109
[abstract] ;
Vydrov, Heyd, Krukau, Scuseria, J. Chem. Phys. 2006, 125, 074106
[abstract] ;
Vydrov, Scuseria, Perdew, J. Chem. Phys. 2007, 126, 154109
[abstract]
- LDA: Dirac, Proc. Roy. Soc. (London) A 1929, 123, 714
[abstract] ;
Slater, Phys. Rev. 1951, 81, 385
[abstract] ;
Vosko, Wilk, Nusair, Can. J. Phys. 1980, 58, 1200
[abstract] ;
Perdew, Wang, Phys. Rev. B 1992, 45, 13244
[abstract] ;
Ragot, Cortona, J. Chem. Phys. 2004, 121, 7671
[abstract] ;
Chachiyo, J. Chem. Phys. 2016, 145, 021101
[abstract]
- M05: Zhao, Schultz, Truhlar, J. Chem. Phys. 2005, 123, 161103
[abstract]
- M05-2X: Zhao, Schultz, Truhlar, J. Chem. Theory Comput. 2006, 2, 364
[abstract]
- M06: Zhao, Truhlar, Theor. Chem. Acc. 2008, 120, 215
[abstract]
- M06-2X: Zhao, Truhlar, Theor. Chem. Acc. 2008, 120, 215
[abstract]
- M06-L: Zhao, Truhlar, J. Chem. Phys. 2006, 125, 194101
[abstract]
- MGGA_MS: Sun, Xiao, Ruzsinszky, J. Chem. Phys. 2012, 137, 051101
[abstract]
- MN12L: Peverati, Truhlar, Phys. Chem. Chem. Phys. 2012, 14, 13171
[abstract]
- MN12SX: Peverati, Truhlar, Phys. Chem. Chem. Phys. 2012, 14, 16187
[abstract]
- MN15: Yu, He, Li, Truhlar, Chem. Sci. 2016, 7, 5032
[abstract]
- MN15L: Yu, He, Truhlar, J. Chem. Theory Comput. 2016, 12, 1280
[abstract]
- mPW1K: Lynch, Fast, Harris, Truhlar, J. Phys. Chem. A 2000, 104, 4811
[abstract]
- MVS: Sun, Perdew, Ruzsinszky, PNAS 2015, 112, 685
[abstract]
- OLYP: Handy, Cohen, Mol. Phys. 2001, 99, 403
[abstract] ;
Lee, Yang, Parr, Phys. Rev. B 1988, 37, 785
[abstract]
- OPBE: Swart, Ehlers, Lammertsma, Mol. Phys. 2004, 102, 2467
[abstract] ;
Handy, Cohen, Mol. Phys. 2001, 99, 403
[abstract] ;
Perdew, Burke, Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865
[abstract]
- optB88-vdW: Klimes, Bowler, Michaelides, J. Phys.-Condens. Mat. 2010, 22, 022201
[abstract]
- PBE: Perdew, Burke, Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865
[abstract]
- PBE-D: Perdew, Burke, Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865
[abstract];
Grimme, J. Comput. Chem. 2006, 27, 1787
[abstract]
- PBE-QIDH: Brémond, Sancho-Garcia, Pérez-Jiménez, Adamo, J. Chem. Phys. 2014, 141, 031101
[abstract];
Brémond, Ciofini, Sancho-Garcia, Adamo, Acc. Chem. Res. 2016, 49, 1503
[abstract]
- PBE-uMBD: Kim, Kim, Gould, Lee, Lebègue, Kim, J. Am. Chem. Soc. 2020, 142, 2346
[abstract]
- PBE0 (PBE1PBE): Perdew, Ernzerhof, Burke, J. Chem. Phys. 1996, 105, 9982
[abstract] ;
Ernzerhof, Scuseria, J. Chem. Phys. 1999, 110, 5029
[abstract] ;
Adamo, Barone, J. Chem. Phys. 1999, 110, 6158
[abstract]
- PBEh-3c: Grimme, Brandenbrug, Bannwarth, Hansen, J. Chem. Phys. 2015, 143, 054107
[abstract]
- PBEsol: Perdew, Ruzsinszky, Csonka, Vydrov, Scuseria, Constantin, Zhou, Burke, Phys. Rev. Lett. 2008, 100, 136406
[abstract]
- PW6B95: Zhao, Truhlar, J. Phys. Chem. A 2005, 109, 5656
[abstract]
- PW91: Perdew, Chevary, Vosko, Jackson, Pederson, Singh, Fiolhais, Phys. Rev. B 1992, 46, 6671
[abstract]
- PWPB95-D3: Goerigk, Grimme, J. Chem. Theory Comput. 2011, 7, 291
[abstract]
- r2SCAN-3c: Grimme, Hansen, Ehlert, Mewes, J. Chem. Phys. 2021, 154, 064103
[abstract]
- r2SCAN-D4: Ehlert, Huniar, Ning, Furness, Sun, Kaplan, Perdew, Brandenburg, J. Chem. Phys. 2021, 154, 061101
[abstract]
- revDOD-BLYP-D4, revDSD-PBEP86-D4: Santra, Sylvetsky, Martin, J. Phys. Chem. A 2019, 123, 5129
[abstract]
- revPBE: Zhang, Yang, Phys. Rev. Lett. 1998, 80, 890
[abstract]
- revTCA: Tognetti, Cortona, Adamo, Chem. Phys. Lett. 2008, 460, 536
[abstract]
- revTPSS: Perdew, Ruzsinszky, Csonka, Constantin, Sun, Phys. Rev. Lett. 2009, 103, 026403
[abstract]
- revTPSS-D: Perdew, Ruzsinszky, Csonka, Constantin, Sun, Phys. Rev. Lett. 2009, 103, 026403
[abstract] ;
(S6 factor 0.7282)
- RPA: Furche, J. Chem. Phys. 2008, 129, 114105
[abstract]
- RPBE: Hammer, Hansen, Nørskov, Phys. Rev. B 1999, 59, 7413
[abstract]
- S12g, S12h: Swart, Chem. Phys. Lett. 2013, 580, 166
[abstract]
- SAOP: Schipper, Gritsenko, van Gisbergen, Baerends, J. Chem. Phys. 2000, 112, 1344
[abstract]
- SCAN: Sun, Ruzsinszky, Perdew, Phys. Rev. Lett. 2015, 115, 036402
[abstract]
- SCAN-rVV10: Sun, Ruzsinszky, Perdew, Phys. Rev. Lett. 2015, 115, 036402
[abstract];
Peng, Yang, Perdew, Sun, Phys. Rev. X 2016, 6, 041005
[abstract]
- scLH23t-MBR: Schattenberg, Kaupp, J. Phys. Chem. B 2024, 128, 2253
[abstract]
- SG4: Constantin, Terentjevs, Della Sala, Cortona, Fabiano, Phys. Rev. B 2016, 93, 045126
[abstract]
- SSB-D: Swart, Solà, Bickelhaupt, J. Chem. Phys. 2009, 131, 094103
[abstract]
- TASKcc: Lebeda, Aschebrock, Kümmel, Phys. Rev. Research 2022, 4, 023061
[abstract]
- TASKxc: Aschebrock, Kümmel, Phys. Rev. Research 2019, 1, 033082
[abstract]
- τ-HCTH: Boese, Handy, J. Chem. Phys. 2002, 116, 9559
[abstract]
- TCA: Tognetti, Cortona, Adamo, J. Chem. Phys. 2008, 128, 034101
[abstract]
- TMHF: Holzer, Franzke, J. Chem. Phys. 2022, 157, 034108
[abstract]
- TPSSh: Tao, Perdew, Staroverov, Scuseria, Phys. Rev. Lett. 2003, 91, 146401
[abstract] ;
Staroverov, Scuseria, Tao, Perdew, J. Chem. Phys. 2003, 119, 12129
[abstract]
- VSXC (VS98): van Voorhis, Scuseria, J. Chem. Phys. 1998, 109, 400
[abstract]
- ωB97M-V: Mardirossian, Head-Gordon, J. Chem. Phys. 2016, 144, 214110
[abstract]
- ωB97X-D: Chai, Head-Gordon, J. Chem. Phys. 2008, 128, 084106
[abstract];
Chai, Head-Gordon, Phys. Chem. Chem. Phys. 2008, 10, 6615
[abstract]
- ωB97X-V: Mardirossian, Head-Gordon, Phys. Chem. Chem. Phys. 2014, 16, 9904
[abstract]
- XLYP, X3LYP: Xu, Goddard III, Proc. Nat. Acad. Sci. USA 2004, 101, 2673
[abstract]