SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 10, Issue 6, 2014, Pages 2399-2409

Explanation of the source of very large errors in many exchange-correlation functionals for vanadium dimer

(3) Zhang, Wenjing a,b Truhlar, Donald G b Tang, Mingsheng a

a ZHENGZHOU UNIVERSITY (China)

b University of Minnesota (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84902140199 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct500296a Document Type: Article

Times cited : (25)

References (64)

1
- 0033235339
- Kohn, W. Rev. Mod. Phys. 1999, 71, 1253-1266
- (1999) Rev. Mod. Phys. , vol.71 , pp. 1253-1266
- Kohn, W.¹

2
- 0042113153
- Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

3
- 0036470325
- Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. J. Chem. Phys. 2002, 116, 1760-1772
- (2002) J. Chem. Phys. , vol.116 , pp. 1760-1772
- Chong, D.P.¹ Gritsenko, O.V.² Baerends, E.J.³

4
- 84856003761
- Jiang, W.; DeYonker, N. J.; Determan, J. J.; Wilson, A. K. J. Phys. Chem. A 2011, 116, 870-885
- (2011) J. Phys. Chem. A , vol.116 , pp. 870-885
- Jiang, W.¹ Deyonker, N.J.² Determan, J.J.³ Wilson, A.K.⁴

5
- 0000598578
- Langridge-Smith, P. R. R.; Morse, M. D.; Hansen, G. P.; Smalley, R. E.; Merer, A. J. J. Chem. Phys. 1984, 80, 593-600
- (1984) J. Chem. Phys. , vol.80 , pp. 593-600
- Langridge-Smith, P.R.R.¹ Morse, M.D.² Hansen, G.P.³ Smalley, R.E.⁴ Merer, A.J.⁵

6
- 0036625290
- Lombardi, J. R.; Davis, B. Chem. Rev. 2002, 102, 2431-2460
- (2002) Chem. Rev. , vol.102 , pp. 2431-2460
- Lombardi, J.R.¹ Davis, B.²

7
- 19844374745
- Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 4388-4403
- (2005) J. Phys. Chem. A , vol.109 , pp. 4388-4403
- Schultz, N.E.¹ Zhao, Y.² Truhlar, D.G.³

8
- 0000003907
- Mulliken, R. S. Phys. Rev. 1928, 32, 186-222
- (1928) Phys. Rev. , vol.32 , pp. 186-222
- Mulliken, R.S.¹

9
- 4243197763
- Mulliken, R. S. Phys. Rev. 1928, 32, 388-416
- (1928) Phys. Rev. , vol.32 , pp. 388-416
- Mulliken, R.S.¹

10
- 0014195144
- Mulliken, R. S. Science 1967, 157, 13-24
- (1967) Science , vol.157 , pp. 13-24
- Mulliken, R.S.¹

11
- 37049149796
- Walsh, A. D. J. Chem. Soc. 1953, 2260-2266
- (1953) J. Chem. Soc. , pp. 2260-2266
- Walsh, A.D.¹

12
- 37049154312
- Lennard-Jones, J. E. Trans. Faraday Soc. 1929, 25, 668-686
- (1929) Trans. Faraday Soc. , vol.25 , pp. 668-686
- Lennard-Jones, J.E.¹

13
- 70450206724
- Revision C. 01; Gaussian, Inc. Wallingford, CT.
- Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Jr., J. E, P.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision C. 01; Gaussian, Inc., Wallingford, CT, 2010.
- (2010) Gaussian 09
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Scalmani, G.⁷ Barone, V.⁸ Mennucci, B.⁹ Petersson, G.A.¹⁰ Nakatsuji, H.¹¹ Caricato, M.¹² Li, X.¹³ Hratchian, H.P.¹⁴ Izmaylov, A.F.¹⁵ Bloino, J.¹⁶ Zheng, G.¹⁷ Sonnenberg, J.L.¹⁸ Hada, M.¹⁹ Ehara, M.²⁰ more..

14
- 70350406958
- See for details.
- Zhao, Y.; Peverati, R.; Yang, K.; Truhlar, D. G. Minnesota Density Functionals Module 6.4, MN-GFM 6.4. See http://comp.chem.umn.edu/mn-gfm/ for details.
- Minnesota Density Functionals Module 6.4, MN-GFM 6.4
- Zhao, Y.¹ Peverati, R.² Yang, K.³ Truhlar, D.G.⁴

15
- 26244461462
- Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
- Weigend, F.¹ Ahlrichs, R.²

16
- 80052817161
- Xu, X.; Truhlar, D. G. J. Chem. Theory Comput. 2011, 7, 2766-2779
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2766-2779
- Xu, X.¹ Truhlar, D.G.²

17
- 84884191629
- Zhang, W.; Truhlar, D. G.; Tang, M. J. Chem. Theory Comput. 2013, 9, 3965-3977
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 3965-3977
- Zhang, W.¹ Truhlar, D.G.² Tang, M.³

18
- 0034228773
- Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. J. Chem. Phys. 2000, 113, 690-700
- (2000) J. Chem. Phys. , vol.113 , pp. 690-700
- Barden, C.J.¹ Rienstra-Kiracofe, J.C.² Schaefer, H.F.³

19
- 0001533310
- Yanagisawa, S.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2000, 112, 545-553
- (2000) J. Chem. Phys. , vol.112 , pp. 545-553
- Yanagisawa, S.¹ Tsuneda, T.² Hirao, K.³

20
- 0035836323
- Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412
- (2001) Mol. Phys. , vol.99 , pp. 403-412
- Handy, N.C.¹ Cohen, A.J.²

21
- 0345491105
- Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
- (1988) Phys. Rev. B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

22
- 30644460263
- Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127-11143
- (2005) J. Phys. Chem. A , vol.109 , pp. 11127-11143
- Schultz, N.E.¹ Zhao, Y.² Truhlar, D.G.³

23
- 70350482342
- Thakkar, A. J.; McCarthy, S. P. J. Chem. Phys. 2009, 131, 134109
- (2009) J. Chem. Phys. , vol.131 , pp. 134109
- Thakkar, A.J.¹ McCarthy, S.P.²

24
- 0037042645
- Boese, A. D.; Handy, N. C. J. Chem. Phys. 2002, 116, 9559-9569
- (2002) J. Chem. Phys. , vol.116 , pp. 9559-9569
- Boese, A.D.¹ Handy, N.C.²

25
- 33845328066
- Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101
- (2006) J. Chem. Phys. , vol.125 , pp. 194101
- Zhao, Y.¹ Truhlar, D.G.²

26
- 68749089937
- Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J. Phys. Rev. Lett. 2009, 103, 026403
- (2009) Phys. Rev. Lett. , vol.103 , pp. 026403
- Perdew, J.P.¹ Ruzsinszky, A.² Csonka, G.I.³ Constantin, L.A.⁴ Sun, J.⁵

27
- 0347319419
- Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129-12137
- (2003) J. Chem. Phys. , vol.119 , pp. 12129-12137
- Staroverov, V.N.¹ Scuseria, G.E.² Tao, J.³ Perdew, J.P.⁴

28
- 77951680464
- Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
- (2010) J. Chem. Phys. , vol.132 , pp. 154104
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

29
- 79952943559
- Grimme, S.; Ehrlich, S.; Goerigk, L. J. Comput. Chem. 2011, 32, 1456-1465
- (2011) J. Comput. Chem. , vol.32 , pp. 1456-1465
- Grimme, S.¹ Ehrlich, S.² Goerigk, L.³

30
- 84855459955
- Peverati, R.; Truhlar, D. G. J. Phys. Chem. Lett. 2011, 3, 117-124
- (2011) J. Phys. Chem. Lett. , vol.3 , pp. 117-124
- Peverati, R.¹ Truhlar, D.G.²

31
- 84866361092
- Peverati, R.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2012, 14, 13171-13174
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 13171-13174
- Peverati, R.¹ Truhlar, D.G.²

32
- 27344452533
- Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103
- (2005) J. Chem. Phys. , vol.123 , pp. 161103
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

33
- 0000235295
- Hoe, W.-M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319-328
- (2001) Chem. Phys. Lett. , vol.341 , pp. 319-328
- Hoe, W.-M.¹ Cohen, A.J.² Handy, N.C.³

34
- 43049141516
- Zhao, Y.; Truhlar, D. Theor. Chem. Acc. 2008, 120, 215-241
- (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
- Zhao, Y.¹ Truhlar, D.²

35
- 4243553426
- Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
- (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
- Becke, A.D.¹

36
- 0001652762
- Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271
- (1998) J. Chem. Phys. , vol.109 , pp. 6264-6271
- Hamprecht, F.A.¹ Cohen, A.J.² Tozer, D.J.³ Handy, N.C.⁴

37
- 4243943295
- Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

38
- 80051953449
- Peverati, R.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. Lett. 2011, 2, 1991-1997
- (2011) J. Phys. Chem. Lett. , vol.2 , pp. 1991-1997
- Peverati, R.¹ Zhao, Y.² Truhlar, D.G.³

39
- 33751157732
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
- (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

40
- 4344577294
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908-6918
- (2004) J. Phys. Chem. A , vol.108 , pp. 6908-6918
- Zhao, Y.¹ Truhlar, D.G.²

41
- 84863675503
- Peverati, R.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 8, 2310-2319
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2310-2319
- Peverati, R.¹ Truhlar, D.G.²

42
- 22744441344
- Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656-5667
- (2005) J. Phys. Chem. A , vol.109 , pp. 5656-5667
- Zhao, Y.¹ Truhlar, D.G.²

43
- 43949098260
- Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2008, 128, 184109
- (2008) J. Chem. Phys. , vol.128 , pp. 184109
- Zhao, Y.¹ Truhlar, D.G.²

44
- 0037799714
- Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207-8215
- (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
- Heyd, J.¹ Scuseria, G.E.² Ernzerhof, M.³

45
- 68249106742
- Henderson, T. M.; Izmaylov, A. F.; Scalmani, G.; Scuseria, G. E. J. Chem. Phys. 2009, 131, 044108
- (2009) J. Chem. Phys. , vol.131 , pp. 044108
- Henderson, T.M.¹ Izmaylov, A.F.² Scalmani, G.³ Scuseria, G.E.⁴

46
- 0001475454
- Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
- Adamo, C.¹ Barone, V.²

47
- 26044434852
- Keal, T. W.; Tozer, D. J. J. Chem. Phys. 2005, 123, 121103
- (2005) J. Chem. Phys. , vol.123 , pp. 121103
- Keal, T.W.¹ Tozer, D.J.²

48
- 84869455840
- Peverati, R.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2012, 14, 16187-16191
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 16187-16191
- Peverati, R.¹ Truhlar, D.G.²

49
- 55849117399
- Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615-6620
- Chai, J.-D.¹ Head-Gordon, M.²

50
- 80455174368
- Peverati, R.; Truhlar, D. G. J. Phys. Chem. Lett. 2011, 2, 2810-2817
- (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2810-2817
- Peverati, R.¹ Truhlar, D.G.²

51
- 0031206621
- Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242-250
- (1997) Chem. Phys. Lett. , vol.274 , pp. 242-250
- Adamo, C.¹ Barone, V.²

52
- 40149109196
- Chai, J.-D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106
- (2008) J. Chem. Phys. , vol.128 , pp. 084106
- Chai, J.-D.¹ Head-Gordon, M.²

53
- 58149236927
- Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 1849-1868
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 1849-1868
- Zhao, Y.¹ Truhlar, D.G.²

54
- 81855222522
- Peverati, R.; Truhlar, D. G. J. Chem. Phys. 2011, 135, 191102
- (2011) J. Chem. Phys. , vol.135 , pp. 191102
- Peverati, R.¹ Truhlar, D.G.²

55
- 33646464890
- Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364-382
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

56
- 0343829008
- Gáspár, R. Acta Phys. Hung. 1974, 35, 213
- (1974) Acta Phys. Hung. , vol.35 , pp. 213
- Gáspár, R.¹

57
- 0000216001
- Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
- (1980) Can. J. Phys. , vol.58 , pp. 1200-1211
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

58
- 23344449621
- Ganzenmuller, G.; Berkaïne, N.; Fouqueau, A.; Casida, M. E.; Reiher, M. J. Chem. Phys. 2005, 122, 234321
- (2005) J. Chem. Phys. , vol.122 , pp. 234321
- Ganzenmuller, G.¹ Berkaïne, N.² Fouqueau, A.³ Casida, M.E.⁴ Reiher, M.⁵

59
- 60649102619
- Neese, F. Coord. Chem. Rev. 2009, 253, 526
- (2009) Coord. Chem. Rev. , vol.253 , pp. 526
- Neese, F.¹

60
- 78651361025
- Hughes, T. F.; Friesner, R. A. J. Chem. Theory Comput. 2011, 7, 19
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 19
- Hughes, T.F.¹ Friesner, R.A.²

61
- 84869070297
- Luo, S.; Truhlar, D. G. J. Chem. Theory Comput. 2012, 8, 4112
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 4112
- Luo, S.¹ Truhlar, D.G.²

62
- 0006453872
- Cook, M.; Karplus, M. J. Phys. Chem. 1987, 91, 31
- (1987) J. Phys. Chem. , vol.91 , pp. 31
- Cook, M.¹ Karplus, M.²

63
- 0035836323
- Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403
- (2001) Mol. Phys. , vol.99 , pp. 403
- Handy, N.C.¹ Cohen, A.J.²

64
- 4243231068
- Goodgame, M. M.; Goddard, W. A., III Phys. Rev. Lett. 1982, 48, 135
- (1982) Phys. Rev. Lett. , vol.48 , pp. 135
- Goodgame, M.M.¹ Goddart III, W.A.²

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