SCOPUS 정보 검색 플랫폼

Volumn 34, Issue 27, 2013, Pages 2327-2344

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

(2) Kozuch, Sebastian a,b Martin, Jan M L a

a WEIZMANN INSTITUTE OF SCIENCE (Israel)

b UNIVERSITY OF NORTH TEXAS (United States)

Author keywords

density functional theory; dispersion; double hybrid; thermochemical kinetics; thermochemistry

Indexed keywords

ANALYTICAL DERIVATIVE; CORRELATION COMPONENTS; DISPERSION CORRECTION; DOUBLE HYBRID; EXCHANGE AND CORRELATION; EXCHANGE AND CORRELATION FUNCTIONALS; SOURCE CODE MODIFICATION; THERMOCHEMICAL KINETICS;

BLENDING; DENSITY FUNCTIONAL THEORY; DISPERSION (WAVES); ELECTRONIC STRUCTURE; THERMOCHEMISTRY;

DISPERSIONS;

EID: 84884909511 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23391 Document Type: Article

Times cited : (365)

References (132)

1
- 19844383203
- J. P. Perdew, K. Schmidt, AIP Conf. Proc. 2001, 577, 1.
- (2001) AIP Conf. Proc. , vol.577 , pp. 1
- Perdew, J.P.¹ Schmidt, K.²

2
- 38049123534
- S. Kümmel, L. Kronik, Rev. Mod. Phys. 2008, 80, 3.
- (2008) Rev. Mod. Phys. , vol.80 , pp. 3
- Kümmel, S.¹ Kronik, L.²

3
- 31144454180
- S. Grimme, J. Chem. Phys. 2006, 124, 034108.
- (2006) J. Chem. Phys. , vol.124 , pp. 034108
- Grimme, S.¹

4
- 0000195497
- S. Kurth, J. P. Perdew, Phys. Rev. B 1999, 59, 10461.
- (1999) Phys. Rev. B , vol.59 , pp. 10461
- Kurth, S.¹ Perdew, J.P.²

5
- 62849086578
- J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, J. G. Ángyán, Phys. Rev. Lett. 2008, 102, 096404.
- (2008) Phys. Rev. Lett. , vol.102 , pp. 096404
- Toulouse, J.¹ Gerber, I.C.² Jansen, G.³ Savin, A.⁴ Ángyán, J.G.⁵

6
- 61449268137
- B. G. Janesko, T. M. Henderson, G. E. Scuseria, J. Chem. Phys. 2009, 130, 081105.
- (2009) J. Chem. Phys. , vol.130 , pp. 081105
- Janesko, B.G.¹ Henderson, T.M.² Scuseria, G.E.³

7
- 85040754234
- H. Eshuis, J. Bates, F. Furche, Theor. Chem. Acc. 2012, 131, 1.
- (2012) Theor. Chem. Acc. , vol.131 , pp. 1
- Eshuis, H.¹ Bates, J.² Furche, F.³

8
- 57849144695
- G. E. Scuseria, T. M. Henderson, D. C. Sorensen, J. Chem. Phys. 2008, 129, 231101.
- (2008) J. Chem. Phys. , vol.129 , pp. 231101
- Scuseria, G.E.¹ Henderson, T.M.² Sorensen, D.C.³

9
- 35949004857
- A. Görling, M. Levy, Phys. Rev. B 1993, 47, 13105.
- (1993) Phys. Rev. B , vol.47 , pp. 13105
- Görling, A.¹ Levy, M.²

10
- 26544475305
- A. Görling, M. Levy, Phys. Rev. A 1994, 50, 196.
- (1994) Phys. Rev. A , vol.50 , pp. 196
- Görling, A.¹ Levy, M.²

11
- 43649108963
- T. Schwabe, S. Grimme, Acc. Chem. Res. 2008, 41, 569.
- (2008) Acc. Chem. Res. , vol.41 , pp. 569
- Schwabe, T.¹ Grimme, S.²

12
- 78951482219
- I. Y. Zhang, X. Xu, Int. Rev. Phys. Chem. 2011, 30, 115.
- (2011) Int. Rev. Phys. Chem. , vol.30 , pp. 115
- Zhang, I.Y.¹ Xu, X.²

13
- 79951483006
- L. Goerigk, S. Grimme, J. Chem. Theory Comput. 2011, 7, 291.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 291
- Goerigk, L.¹ Grimme, S.²

14
- 2942538032
- Y. Zhao, B. J. Lynch, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 4786.
- (2004) J. Phys. Chem. A , vol.108 , pp. 4786
- Zhao, Y.¹ Lynch, B.J.² Truhlar, D.G.³

15
- 80053960071
- J. G. Ángyán, I. C. Gerber, A. Savin, J. Toulouse, Phys. Rev. A 2005, 72, 012510.
- (2005) Phys. Rev. A , vol.72 , pp. 012510
- Ángyán, J.G.¹ Gerber, I.C.² Savin, A.³ Toulouse, J.⁴

16
- 33749666028
- T. Schwabe, S. Grimme, Phys. Chem. Chem. Phys. 2006, 8, 4398.
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 4398
- Schwabe, T.¹ Grimme, S.²

17
- 38649135697
- A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, J. M. L. Martin, J. Phys. Chem. A 2008, 112, 3.
- (2008) J. Phys. Chem. A , vol.112 , pp. 3
- Tarnopolsky, A.¹ Karton, A.² Sertchook, R.³ Vuzman, D.⁴ Martin, J.M.L.⁵

18
- 47149091127
- T. Benighaus, R. A. DiStasio, R. C. Lochan, J. -D. Chai, M. Head-Gordon, J. Phys. Chem. A 2008, 112, 2702.
- (2008) J. Phys. Chem. A , vol.112 , pp. 2702
- Benighaus, T.¹ Distasio, R.A.² Lochan, R.C.³ Chai, J.-D.⁴ Head-Gordon, M.⁵

19
- 58149147157
- A. Karton, A. Tarnopolsky, J. -F. Lamère, G. C. Schatz, J. M. L. Martin, J. Phys. Chem. A 2008, 112, 12868.
- (2008) J. Phys. Chem. A , vol.112 , pp. 12868
- Karton, A.¹ Tarnopolsky, A.² Lamère, J.-F.³ Schatz, G.C.⁴ Martin, J.M.L.⁵

20
- 65249160651
- Y. Zhang, X. Xu, W. A. Goddard, Proc. Natl. Acad. Sci. USA. 2009, 106, 4963.
- (2009) Proc. Natl. Acad. Sci. USA. , vol.106 , pp. 4963
- Zhang, Y.¹ Xu, X.² Goddard, W.A.³

21
- 69949167041
- D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom, J. Phys. Chem. A 2009, 113, 9861.
- (2009) J. Phys. Chem. A , vol.113 , pp. 9861
- Graham, D.C.¹ Menon, A.S.² Goerigk, L.³ Grimme, S.⁴ Radom, L.⁵

22
- 69549133289
- J. C. Sancho-García, A. J. Pérez-Jiménez, J. Chem. Phys. 2009, 131, 084108.
- (2009) J. Chem. Phys. , vol.131 , pp. 084108
- Sancho-García, J.C.¹ Pérez-Jiménez, A.J.²

23
- 70449378694
- J. -D. Chai, M. Head-Gordon, J. Chem. Phys. 2009, 131, 174105.
- (2009) J. Chem. Phys. , vol.131 , pp. 174105
- Chai, J.-D.¹ Head-Gordon, M.²

24
- 78650086794
- S. Kozuch, D. Gruzman, J. M. L. Martin, J. Phys. Chem. C 2010, 114, 20801.
- (2010) J. Phys. Chem. C , vol.114 , pp. 20801
- Kozuch, S.¹ Gruzman, D.² Martin, J.M.L.³

25
- 79951804124
- K. Sharkas, J. Toulouse, A. Savin, J. Chem. Phys. 2011, 134, 064113.
- (2011) J. Chem. Phys. , vol.134 , pp. 064113
- Sharkas, K.¹ Toulouse, J.² Savin, A.³

26
- 79960525899
- E. Brémond, C. Adamo, J. Chem. Phys. 2011, 135, 024106.
- (2011) J. Chem. Phys. , vol.135 , pp. 024106
- Brémond, E.¹ Adamo, C.²

27
- 80052799626
- B. Chan, L. Radom, J. Chem. Theory Comput. 2011, 7, 2852.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2852
- Chan, B.¹ Radom, L.²

28
- 80052950351
- J. Toulouse, K. Sharkas, E. Brémond, C. Adamo, J. Chem. Phys. 2011, 135, 101102.
- (2011) J. Chem. Phys. , vol.135 , pp. 101102
- Toulouse, J.¹ Sharkas, K.² Brémond, E.³ Adamo, C.⁴

29
- 84055200893
- I. Y. Zhang, X. Xu, Y. Jung, W. A. Goddard, Proc. Natl. Acad. Sci. USA 2011, 108, 19896.
- (2011) Proc. Natl. Acad. Sci. USA , vol.108 , pp. 19896
- Zhang, I.Y.¹ Xu, X.² Jung, Y.³ Goddard, W.A.⁴

30
- 81255128956
- S. Kozuch, J. M. L. Martin, Phys. Chem. Chem. Phys. 2011, 13, 20104.
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 20104
- Kozuch, S.¹ Martin, J.M.L.²

31
- 84859530328
- A. Mohajeri, M. Alipour, J. Chem. Phys. 2012, 136, 124111.
- (2012) J. Chem. Phys. , vol.136 , pp. 124111
- Mohajeri, A.¹ Alipour, M.²

32
- 84862886882
- I. Y. Zhang, N. Q. Su, É. A. G. Brémond, C. Adamo, X. Xu, J. Chem. Phys. 2012, 136, 174103.
- (2012) J. Chem. Phys. , vol.136 , pp. 174103
- Zhang, I.Y.¹ Su, N.Q.² Brémond, É.A.G.³ Adamo, C.⁴ Xu, X.⁵

33
- 84861572661
- J. -D. Chai, S. -P. Mao, Chem. Phys. Lett. 2012, 538, 121.
- (2012) Chem. Phys. Lett. , vol.538 , pp. 121
- Chai, J.-D.¹ Mao, S.-P.²

34
- 4243553426
- A. D. Becke, Phys. Rev. A 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

35
- 0345491105
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

36
- 65249096094
- J. Zheng, Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2009, 5, 808.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 808
- Zheng, J.¹ Zhao, Y.² Truhlar, D.G.³

37
- 4444384571
- A. D. Boese, J. M. L. Martin, J. Chem. Phys. 2004, 121, 3405.
- (2004) J. Chem. Phys. , vol.121 , pp. 3405
- Boese, A.D.¹ Martin, J.M.L.²

38
- 80052252255
- A. Karton, S. Daon, J. M. L. Martin, Chem. Phys. Lett. 2011, 510, 165.
- (2011) Chem. Phys. Lett. , vol.510 , pp. 165
- Karton, A.¹ Daon, S.² Martin, J.M.L.³

39
- 84874612099
- U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin, Theor. Chem. Acc. 2013, 132, 1291.
- (2013) Theor. Chem. Acc. , vol.132 , pp. 1291
- Fogueri, U.R.¹ Kozuch, S.² Karton, A.³ Martin, J.M.L.⁴

40
- 0003770889
- Clarendon Press, Oxford University Press: Oxford, New York.
- A. J. Stone, The Theory of Intermolecular Forces; Clarendon Press, Oxford University Press: Oxford, New York, 1997.
- (1997) The Theory of Intermolecular Forces
- Stone, A.J.¹

41
- 43049141516
- Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. 2007, 120, 215.
- (2007) Theor. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

42
- 11244326290
- C. Adamo, V. Barone, J. Chem. Phys. 1998, 108, 664.
- (1998) J. Chem. Phys. , vol.108 , pp. 664
- Adamo, C.¹ Barone, V.²

43
- 84875674943
- S. Grimme, WIREs Comput. Mol. Sci. 2011, 1, 211.
- (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 211
- Grimme, S.¹

44
- 4043164887
- S. Grimme, J. Comput. Chem. 2004, 25, 1463.
- (2004) J. Comput. Chem. , vol.25 , pp. 1463
- Grimme, S.¹

45
- 77951680464
- S. Grimme, J. Antony, S. Ehrlich, H. Krieg, 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

46
- 84866983386
- J. Klimeš, A. Michaelides, J. Chem. Phys. 2012, 137, 120901.
- (2012) J. Chem. Phys. , vol.137 , pp. 120901
- Klimeš, J.¹ Michaelides, A.²

47
- 22744441344
- Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 5656.
- (2005) J. Phys. Chem. A , vol.109 , pp. 5656
- Zhao, Y.¹ Truhlar, D.G.²

48
- 33750559983
- S. Grimme, J. Comput. Chem. 2006, 27, 1787.
- (2006) J. Comput. Chem. , vol.27 , pp. 1787
- Grimme, S.¹

49
- 33846595224
- P. Jurečka, J. Cerný, P. Hobza, D. R. Salahub, J. Comput. Chem. 2007, 28, 555.
- (2007) J. Comput. Chem. , vol.28 , pp. 555
- Jurečka, P.¹ Cerný, J.² Hobza, P.³ Salahub, D.R.⁴

50
- 79952943559
- S. Grimme, S. Ehrlich, L. Goerigk, J. Comput. Chem. 2011, 32, 1456.
- (2011) J. Comput. Chem. , vol.32 , pp. 1456
- Grimme, S.¹ Ehrlich, S.² Goerigk, L.³

51
- 61349180195
- A. Tkatchenko, M. Scheffler, Phys. Rev. Lett. 2009, 102, 073005.
- (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
- Tkatchenko, A.¹ Scheffler, M.²

52
- 28344439628
- A. D. Becke, E. R. Johnson, J. Chem. Phys. 2005, 123, 154101.
- (2005) J. Chem. Phys. , vol.123 , pp. 154101
- Becke, A.D.¹ Johnson, E.R.²

53
- 78650908745
- O. A. Vydrov, T. Van Voorhis, J. Chem. Phys. 2010, 133, 244103.
- (2010) J. Chem. Phys. , vol.133 , pp. 244103
- Vydrov, O.A.¹ Van Voorhis, T.²

54
- 3242718844
- M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Phys. Rev. Lett. 2004, 92, 246401.
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

55
- 77957555812
- K. Lee, É. D. Murray, L. Kong, B. I. Lundqvist, D. C. Langreth, Phys. Rev. B 2010, 82, 081101.
- (2010) Phys. Rev. B , vol.82 , pp. 081101
- Lee, K.¹ Murray, É.D.² Kong, L.³ Lundqvist, B.I.⁴ Langreth, D.C.⁵

56
- 55849117399
- J. -D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys. 2008, 10, 6615.
- (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615
- Chai, J.-D.¹ Head-Gordon, M.²

57
- 84870952359
- Accesed on July
- S. Grimme, J. Antony, S. Ehrlich, H. Krieg, DFT-D3-A Dispersion Correction for DFT-functionals; Available at: http://www.thch.uni-bonn.de/tc/ dftd3. Accesed on July, 2013.
- (2013) DFT-D3-A Dispersion Correction for DFT-functionals
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

58
- 0038617502
- S. Grimme, J. Chem. Phys. 2003, 118, 9095.
- (2003) J. Chem. Phys. , vol.118 , pp. 9095
- Grimme, S.¹

59
- 34250306276
- R. A. Distasio, M. Head-Gordon, Mol. Phys. 2007, 105, 1073.
- (2007) Mol. Phys. , vol.105 , pp. 1073
- Distasio, R.A.¹ Head-Gordon, M.²

60
- 84860285773
- K. E. Riley, J. A. Platts, J. Řezáč, P. Hobza, J. G. Hill, J. Phys. Chem. A 2012, 116, 4159.
- (2012) J. Phys. Chem. A , vol.116 , pp. 4159
- Riley, K.E.¹ Platts, J.A.² Řezáč, J.³ Hobza, P.⁴ Hill, J.G.⁵

61
- 84876233438
- J. M. L. Martin, J. Phys. Chem. A 2013, 117, 3118.
- (2013) J. Phys. Chem. A , vol.117 , pp. 3118
- Martin, J.M.L.¹

62
- 10844228090
- Y. Jung, R. C. Lochan, A. D. Dutoi, M. Head-Gordon, J. Chem. Phys. 2004, 121, 9793.
- (2004) J. Chem. Phys. , vol.121 , pp. 9793
- Jung, Y.¹ Lochan, R.C.² Dutoi, A.D.³ Head-Gordon, M.⁴

63
- 84855290002
- E. Fromager, J. Chem. Phys. 2011, 135, 244106.
- (2011) J. Chem. Phys. , vol.135 , pp. 244106
- Fromager, E.¹

64
- 33750004854
- A. Karton, E. Rabinovich, J. M. L. Martin, B. Ruscic, J. Chem. Phys. 2006, 125, 144108.
- (2006) J. Chem. Phys. , vol.125 , pp. 144108
- Karton, A.¹ Rabinovich, E.² Martin, J.M.L.³ Ruscic, B.⁴

65
- 65249120767
- Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2009, 5, 324.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 324
- Zhao, Y.¹ Truhlar, D.G.²

66
- 65249181578
- M. Korth, S. Grimme, J. Chem. Theory Comput. 2009, 5, 993.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 993
- Korth, M.¹ Grimme, S.²

67
- 33744470857
- P. Jurečka, J. Šponer, J. Černý, P. Hobza, Phys. Chem. Chem. Phys. 2006, 8, 1985.
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985
- Jurečka, P.¹ Šponer, J.² Černý, J.³ Hobza, P.⁴

68
- 77951119829
- T. Takatani, E. G. Hohenstein, M. Malagoli, M. S. Marshall, C. D. Sherrill, J. Chem. Phys. 2010, 132, 144104.
- (2010) J. Chem. Phys. , vol.132 , pp. 144104
- Takatani, T.¹ Hohenstein, E.G.² Malagoli, M.³ Marshall, M.S.⁴ Sherrill, C.D.⁵

69
- 31544444702
- M. M. Quintal, A. Karton, M. A. Iron, A. D. Boese, J. M. L. Martin, J. Phys. Chem. A 2006, 110, 709.
- (2006) J. Phys. Chem. A , vol.110 , pp. 709
- Quintal, M.M.¹ Karton, A.² Iron, M.A.³ Boese, A.D.⁴ Martin, J.M.L.⁵

70
- 0035935884
- F. Jensen, J. Chem. Phys. 2001, 115, 9113.
- (2001) J. Chem. Phys. , vol.115 , pp. 9113
- Jensen, F.¹

71
- 0036571976
- F. Jensen, J. Chem. Phys. 2002, 116, 7372.
- (2002) J. Chem. Phys. , vol.116 , pp. 7372
- Jensen, F.¹

72
- 0037159941
- F. Jensen, J. Chem. Phys. 2002, 117, 9234.
- (2002) J. Chem. Phys. , vol.117 , pp. 9234
- Jensen, F.¹

73
- 4444283576
- F. Jensen, T. Helgaker, J. Chem. Phys. 2004, 121, 3463.
- (2004) J. Chem. Phys. , vol.121 , pp. 3463
- Jensen, F.¹ Helgaker, T.²

74
- 36348962357
- F. Jensen, J. Phys. Chem. A 2007, 111, 11198.
- (2007) J. Phys. Chem. A , vol.111 , pp. 11198
- Jensen, F.¹

75
- 0039209924
- A. Schäfer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829.
- (1994) J. Chem. Phys. , vol.100 , pp. 5829
- Schäfer, A.¹ Huber, C.² Ahlrichs, R.³

76
- 26244461462
- F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
- (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297
- Weigend, F.¹ Ahlrichs, R.²

77
- 0031285824
- A. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I. M. B. Nielsen, T. Helgaker, Theor. Chem. Acc. 1997, 97, 150.
- (1997) Theor. Chem. Acc. , vol.97 , pp. 150
- Halkier, A.¹ Koch, H.² Jørgensen, P.³ Christiansen, O.⁴ Nielsen, I.M.B.⁵ Helgaker, T.⁶

79
- 0004245506
- Version 2010.1
- H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, D. P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO, Version 2010.1, Available at: http://www.molpro.net.
- MOLPRO
- Werner, H.-J.¹ Knowles, P.J.² Knizia, G.³ Manby, F.R.⁴ Schütz, M.⁵ Celani, P.⁶ Korona, T.⁷ Lindh, R.⁸ Mitrushenkov, A.⁹ Rauhut, G.¹⁰ Shamasundar, K.R.¹¹ Adler, T.B.¹² Amos, R.D.¹³ Bernhardsson, A.¹⁴ Berning, A.¹⁵ Cooper, D.L.¹⁶ Deegan, M.J.O.¹⁷ Dobbyn, A.J.¹⁸ Eckert, F.¹⁹ Goll, E.²⁰ more..

80
- 84859061927
- ORCA is a modern electronic structure program package
- written by, with contributions from.
- F. Neese, WIREs Comput Mol Sci. 2012, 2, 73-78; ORCA is a modern electronic structure program package written by, F. Neese, with contributions from, U. Becker, D. Bykov, D. Ganyushin, A. Hansen, R. Izsak, D. G. Liakos, C. Kollmar, S. Kossmann, D. A. Pantazis, T. Petrenko, C. Reimann, C. Riplinger, M. Roemelt, B. Sandhöfer, I. Schapiro, K. Sivalingam, F. Wennmohs, B. Wezisla, M. Kállay, S. Grimme, and, E. Valeev,.
- (2012) WIREs Comput Mol Sci , vol.2 , pp. 73-78
- Neese, F.¹ Neese, F.² Becker, U.³ Bykov, D.⁴ Ganyushin, D.⁵ Hansen, A.⁶ Izsak, R.⁷ Liakos, D.G.⁸ Kollmar, C.⁹ Kossmann, S.¹⁰ Pantazis, D.A.¹¹ Petrenko, T.¹² Reimann, C.¹³ Riplinger, C.¹⁴ Roemelt, M.¹⁵ Sandhöfer, B.¹⁶ Schapiro, I.¹⁷ Sivalingam, K.¹⁸ Wennmohs, F.¹⁹ Wezisla, B.²⁰ more..

82
- 77249127120
- Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2005, 1, 415.
- (2005) J. Chem. Theory Comput. , vol.1 , pp. 415
- Zhao, Y.¹ Truhlar, D.G.²

83
- 0000260181
- J. P. Perdew, K. Burke, Int. J. Quantum Chem. 1996, 57, 309.
- (1996) Int. J. Quantum Chem. , vol.57 , pp. 309
- Perdew, J.P.¹ Burke, K.²

84
- 0038596731
- B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

85
- 20344365516
- O. Vahtras, J. Almlöf, M. W. Feyereisen, Chem. Phys. Lett. 1993, 213, 514.
- (1993) Chem. Phys. Lett. , vol.213 , pp. 514
- Vahtras, O.¹ Almlöf, J.² Feyereisen, M.W.³

86
- 0031285828
- R. A. Kendall, H. A. Früchtl, Theor. Chem. Acc. 1997, 97, 158.
- (1997) Theor. Chem. Acc. , vol.97 , pp. 158
- Kendall, R.A.¹ Früchtl, H.A.²

87
- 0033688898
- D. E. Bernholdt, Parallel Comput. 2000, 26, 945.
- (2000) Parallel Comput. , vol.26 , pp. 945
- Bernholdt, D.E.¹

88
- 0031285839
- F. Weigend, M. Häser, Theor. Chim. Acta 1997, 97, 331.
- (1997) Theor. Chim. Acta , vol.97 , pp. 331
- Weigend, F.¹ Häser, M.²

89
- 80455174368
- R. Peverati, D. G. Truhlar, J. Phys. Chem. Lett. 2011, 2, 2810.
- (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2810
- Peverati, R.¹ Truhlar, D.G.²

90
- 84893169025
- General Atomic and Molecular Electronic Structure System (GAMESS)
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, General Atomic and Molecular Electronic Structure System (GAMESS). J. Comput. Chem. 1993, 14, 1347-1363. http://www.msg.ameslab. gov/gamess/.
- (1993) J. Comput. Chem. , vol.14 , pp. 1347-1363
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

91
- 15544366274
- Y. Zhao, N. González-García, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 2012.
- (2005) J. Phys. Chem. A , vol.109 , pp. 2012
- Zhao, Y.¹ González-García, N.² Truhlar, D.G.³

92
- 36048996913
- A. D. Boese, J. M. L. Martin, W. Klopper, J. Phys. Chem. A 2007, 111, 11122.
- (2007) J. Phys. Chem. A , vol.111 , pp. 11122
- Boese, A.D.¹ Martin, J.M.L.² Klopper, W.³

93
- 84875979464
- S. Kozuch, J. M. L. Martin, J. Chem. Theory Comput. 2013, 9, 1918.
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 1918
- Kozuch, S.¹ Martin, J.M.L.²

94
- 52949113123
- V. M. Rayõn, H. Valdés, N. Díaz, D. Suárez, J. Chem. Theory Comput. 2008, 4, 243.
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 243
- Rayõn, V.M.¹ Valdés, H.² Díaz, N.³ Suárez, D.⁴

95
- 0348233443
- V. Guner, K. S. Khuong, A. G. Leach, P. S. Lee, M. D. Bartberger, K. N. Houk, J. Phys. Chem. A 2003, 107, 11445.
- (2003) J. Phys. Chem. A , vol.107 , pp. 11445
- Guner, V.¹ Khuong, K.S.² Leach, A.G.³ Lee, P.S.⁴ Bartberger, M.D.⁵ Houk, K.N.⁶

96
- 27744489233
- D. H. Ess, K. N. Houk, J. Phys. Chem. A 2005, 109, 9542.
- (2005) J. Phys. Chem. A , vol.109 , pp. 9542
- Ess, D.H.¹ Houk, K.N.²

97
- 83455224898
- R. Kang, H. Chen, S. Shaik, J. Yao, J. Chem. Theory Comput. 2011, 7, 4002.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 4002
- Kang, R.¹ Chen, H.² Shaik, S.³ Yao, J.⁴

98
- 0001419794
- V. M. García, O. Castell, M. Reguero, R. Caballol, Mol. Phys. 1996, 87, 1395.
- (1996) Mol. Phys. , vol.87 , pp. 1395
- García, V.M.¹ Castell, O.² Reguero, M.³ Caballol, R.⁴

99
- 0001685340
- S. Matzinger, M. P. Fuelscher, J. Phys. Chem. 1995, 99, 10747.
- (1995) J. Phys. Chem. , vol.99 , pp. 10747
- Matzinger, S.¹ Fuelscher, M.P.²

100
- 36549099375
- K. Balasubramanian, A. D. McLean, J. Chem. Phys. 1986, 85, 5117.
- (1986) J. Chem. Phys. , vol.85 , pp. 5117
- Balasubramanian, K.¹ McLean, A.D.²

101
- 0035730848
- M. Reiher, O. Salomon, B. A. Hess, Theor. Chem. Acc. 2001, 107, 48.
- (2001) Theor. Chem. Acc. , vol.107 , pp. 48
- Reiher, M.¹ Salomon, O.² Hess, B.A.³

102
- 84861489987
- D. H. Ess, T. C. Cook, J. Phys. Chem. A 2012, 116, 4922.
- (2012) J. Phys. Chem. A , vol.116 , pp. 4922
- Ess, D.H.¹ Cook, T.C.²

103
- 80051662513
- J. Řezàč, K. E. Riley, P. Hobza, J. Chem. Theory Comput. 2011, 7, 2427.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2427
- Řezàč, J.¹ Riley, K.E.² Hobza, P.³

104
- 82955229521
- L. Goerigk, H. Kruse, S. Grimme, ChemPhysChem. 2011, 12, 3421.
- (2011) ChemPhysChem. , vol.12 , pp. 3421
- Goerigk, L.¹ Kruse, H.² Grimme, S.³

105
- 0001106715
- J. M. L. Martin, T. J. Lee, P. R. Taylor, J. Chem. Phys. 1998, 108, 676.
- (1998) J. Chem. Phys. , vol.108 , pp. 676
- Martin, J.M.L.¹ Lee, T.J.² Taylor, P.R.³

106
- 0030593024
- J. M. L. Martin, P. R. Taylor, Chem. Phys. Lett. 1996, 248, 336.
- (1996) Chem. Phys. Lett. , vol.248 , pp. 336
- Martin, J.M.L.¹ Taylor, P.R.²

107
- 34248340900
- A. Karton, B. Ruscic, J. M. L. Martin, J. Mol. Struct. THEOCHEM 2007, 811, 345.
- (2007) J. Mol. Struct. THEOCHEM , vol.811 , pp. 345
- Karton, A.¹ Ruscic, B.² Martin, J.M.L.³

108
- 42649114077
- C. Levi, J. M. L. Martin, I. Bar, J. Comput. Chem. 2008, 29, 1268.
- (2008) J. Comput. Chem. , vol.29 , pp. 1268
- Levi, C.¹ Martin, J.M.L.² Bar, I.³

109
- 36449001545
- T. J. Lee, J. M. L. Martin, P. R. Taylor, J. Chem. Phys. 1995, 102, 254.
- (1995) J. Chem. Phys. , vol.102 , pp. 254
- Lee, T.J.¹ Martin, J.M.L.² Taylor, P.R.³

110
- 0002507874
- J. M. L. Martin, O. Uzan, Chem. Phys. Lett. 1998, 282, 16.
- (1998) Chem. Phys. Lett. , vol.282 , pp. 16
- Martin, J.M.L.¹ Uzan, O.²

111
- 36449007957
- J. M. L. Martin, J. Chem. Phys. 1994, 100, 8186.
- (1994) J. Chem. Phys. , vol.100 , pp. 8186
- Martin, J.M.L.¹

112
- 0000993420
- J. M. L. Martin, J. P. Francois, R. Gijbels, J. Mol. Spectrosc. 1995, 169, 445.
- (1995) J. Mol. Spectrosc. , vol.169 , pp. 445
- Martin, J.M.L.¹ Francois, J.P.² Gijbels, R.³

113
- 0000460060
- C. E. Dateo, T. J. Lee, D. W. Schwenke, J. Chem. Phys. 1994, 101, 5853.
- (1994) J. Chem. Phys. , vol.101 , pp. 5853
- Dateo, C.E.¹ Lee, T.J.² Schwenke, D.W.³

114
- 0032488686
- J. Koput, K. A. Peterson, Chem. Phys. Lett. 1998, 283, 139.
- (1998) Chem. Phys. Lett. , vol.283 , pp. 139
- Koput, J.¹ Peterson, K.A.²

115
- 0033721683
- D. Wang, Q. Shi, Q. -S. Zhu, J. Chem. Phys. 2000, 112, 9624.
- (2000) J. Chem. Phys. , vol.112 , pp. 9624
- Wang, D.¹ Shi, Q.² Zhu, Q.-S.³

116
- 0000885143
- J. M. L. Martin, J. Chem. Phys. 1998, 108, 2791.
- (1998) J. Chem. Phys. , vol.108 , pp. 2791
- Martin, J.M.L.¹

117
- 79960225383
- S. S. Zade, N. Zamoshchik, A. R. Reddy, G. Fridman-Marueli, D. Sheberla, M. Bendikov, J. Am. Chem. Soc. 2011, 133, 10803.
- (2011) J. Am. Chem. Soc. , vol.133 , pp. 10803
- Zade, S.S.¹ Zamoshchik, N.² Reddy, A.R.³ Fridman-Marueli, G.⁴ Sheberla, D.⁵ Bendikov, M.⁶

118
- 31044437519
- S. Grimme, C. Diedrich, M. Korth, Angew. Chem. Int. Ed. 2006, 45, 625.
- (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 625
- Grimme, S.¹ Diedrich, C.² Korth, M.³

119
- 77950125926
- L. Goerigk, S. Grimme, J. Chem. Theory Comput. 2010, 6, 107.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 107
- Goerigk, L.¹ Grimme, S.²

120
- 70350431514
- D. Gruzman, A. Karton, J. M. L. Martin, J. Phys. Chem. A 2009, 113, 11974.
- (2009) J. Phys. Chem. A , vol.113 , pp. 11974
- Gruzman, D.¹ Karton, A.² Martin, J.M.L.³

121
- 84865097219
- E. R. Johnson, J. Contreras-García, W. Yang, J. Chem. Theory Comput. 2012, 8, 2676.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2676
- Johnson, E.R.¹ Contreras-García, J.² Yang, W.³

122
- 0005700510
- P. v. R. Schleyer, J. E. Williams, K. R. Blanchard, J. Am. Chem. Soc. 1970, 92, 2377.
- (1970) J. Am. Chem. Soc. , vol.92 , pp. 2377
- Schleyer, V.P.R.¹ Williams, J.E.² Blanchard, K.R.³

123
- 84875166665
- U. R. Fogueri, S. Kozuch, A. Karton, J. M. L. Martin, J. Phys. Chem. A 2013, 117, 2269.
- (2013) J. Phys. Chem. A , vol.117 , pp. 2269
- Fogueri, U.R.¹ Kozuch, S.² Karton, A.³ Martin, J.M.L.⁴

124
- 84868381659
- A. Karton, J. M. L. Martin, Mol. Phys. 2012, 110, 2477.
- (2012) Mol. Phys. , vol.110 , pp. 2477
- Karton, A.¹ Martin, J.M.L.²

125
- 84859531157
- A. Karton, J. M. L. Martin, J. Chem. Phys. 2012, 136, 124114.
- (2012) J. Chem. Phys. , vol.136 , pp. 124114
- Karton, A.¹ Martin, J.M.L.²

126
- 0035836323
- N. C. Handy, A. J. Cohen, Mol. Phys. 2001, 99, 403.
- (2001) Mol. Phys. , vol.99 , pp. 403
- Handy, N.C.¹ Cohen, A.J.²

127
- 0035837019
- A. J. Cohen, N. C. Handy, Mol. Phys. 2001, 99, 607.
- (2001) Mol. Phys. , vol.99 , pp. 607
- Cohen, A.J.¹ Handy, N.C.²

128
- 0012098975
- M. Ernzerhof, J. P. Perdew, J. Chem. Phys. 1998, 103, 3313.
- (1998) J. Chem. Phys. , vol.103 , pp. 3313
- Ernzerhof, M.¹ Perdew, J.P.²

129
- 0037799714
- J. Heyd, G. Scuseria, M. Ernzerhof, J. Chem. Phys. 2003, 118, 8207.
- (2003) J. Chem. Phys. , vol.118 , pp. 8207
- Heyd, J.¹ Scuseria, G.² Ernzerhof, M.³

130
- 0000340764
- J. A. Montgomery, M. J. Frisch, J. W. Ochterski, G. A. Petersson, J. Chem. Phys. 1999, 110, 2822.
- (1999) J. Chem. Phys. , vol.110 , pp. 2822
- Montgomery, J.A.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴

131
- 33847679988
- L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. Chem. Phys. 2007, 126, 084108.
- (2007) J. Chem. Phys. , vol.126 , pp. 084108
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³

132
- 34547554847
- N. J. DeYonker, T. R. Cundari, A. K. Wilson, J. Chem. Phys. 2006, 124, 114104.
- (2006) J. Chem. Phys. , vol.124 , pp. 114104
- Deyonker, N.J.¹ Cundari, T.R.² Wilson, A.K.³

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