SCOPUS 정보 검색 플랫폼

Volumn 2, Issue 3, 2013, Pages 115-124

Benchmark study of the performance of density functional theory for bond activations with (Ni,Pd)-based transition-metal catalysts

(2) Steinmetz, Marc a Grimme, Stefan a

a UNIVERSITY OF BONN (Germany)

Author keywords

Ab initio calculations; Bond activation; Density functional calculations; Dispersion correction; Transition metals

Indexed keywords

BENCHMARKING; CATALYSTS; CHEMICAL ACTIVATION; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DISPERSIONS;

AB INITIO CALCULATIONS; BENCHMARK STUDY; BOND ACTIVATION; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL-THEORY; DISPERSION CORRECTION; PD-BASED; PERFORMANCE; TRANSITION METAL CATALYSTS;

TRANSITION METALS;

EID: 84894530024 PISSN: None EISSN: 21911363 Source Type: Journal
DOI: 10.1002/open.201300012 Document Type: Article

Times cited : (161)

References (102)

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

2
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

3
- 0003569570
- Oxford University Press, Oxford (UK)
- R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford (UK), 1989.
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

4
- 0003838469
- Wiley-VCH, New York
- W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, New York, 2001.
- (2001) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

5
- 0003398526
- Springer, Berlin
- R. M. Dreizler, E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem, Springer, Berlin, 1990.
- (1990) Density Functional Theory: An Approach to the Quantum Many-Body Problem
- Dreizler, R.M.¹ Gross, E.K.U.²

6
- 0000109748
- L. A. Curtiss, K. Raghavachari, P. C. Redfern, J. A. Pople, J. Chem. Phys. 1997, 106, 1063.
- (1997) J. Chem. Phys. , vol.106 , pp. 1063
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

7
- 22244474611
- L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. A. Pople, J. Chem. Phys. 1998, 109, 42.
- (1998) J. Chem. Phys. , vol.109 , pp. 42
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

8
- 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

9
- 33744470857
- P. Jurečka, J. Šponer, J. Č erný, 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

10
- 80051662513
- J. Rězč, K. E. Riley, P. Hobza, J. Chem. Theory Comput. 2011, 7, 2427.
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 2427
- Rězč, J.¹ Riley, K.E.² Hobza, P.³

11
- 84869055505
- J. Rězč, K. E. Riley, P. Hobza, J. Chem. Theory Comput. 2012, 8, 4285.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 4285
- Rězč, J.¹ Riley, K.E.² Hobza, P.³

12
- 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

13
- 84865086525
- Y. Zhao, H. T. Ng, R. Peverati, D. G. Truhlar, J. Chem. Theory Comput. 2012, 8, 2824.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2824
- Zhao, Y.¹ Ng, H.T.² Peverati, R.³ Truhlar, D.G.⁴

14
- 15544366274
- Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 2012.
- (2005) J. Phys. Chem. A , vol.109 , pp. 2012
- Zhao, Y.¹ Truhlar, D.G.²

15
- 33947237432
- S. Grimme, M. Steinmetz, M. Korth, J. Org. Chem. 2007, 72, 2118.
- (2007) J. Org. Chem. , vol.72 , pp. 2118
- Grimme, S.¹ Steinmetz, M.² Korth, M.³

16
- 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

17
- 77954175093
- B. B. Averkiev, Y. Zhao, D. G. Truhlar, J. Mol. Catal. A 2010, 324, 80.
- (2010) J. Mol. Catal. A , vol.324 , pp. 80
- Averkiev, B.B.¹ Zhao, Y.² Truhlar, D.G.³

18
- 33745139466
- Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2006, 124, 224105.
- (2006) J. Chem. Phys. , vol.124 , pp. 224105
- Zhao, Y.¹ Truhlar, D.G.²

19
- 37649013349
- N. E. Schultz, Y. Zhao, D. G. Truhlar, J. Comput. Chem. 2008, 29, 185.
- (2008) J. Comput. Chem. , vol.29 , pp. 185
- Schultz, N.E.¹ Zhao, Y.² Truhlar, D.G.³

20
- 27344452533
- Y. Zhao, N. E. Schultz, D. G. Truhlar, 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

21
- 33646464890
- Y. Zhao, N. E. Schultz, D. G. Truhlar, J. Chem. Theory Comput. 2006, 2, 364.
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 364
- Zhao, Y.¹ Schultz, N.E.² Truhlar, D.G.³

22
- 40549127108
- Y. Zhao, D. G. Truhlar, Acc. Chem. Res. 2008, 41, 157.
- (2008) Acc. Chem. Res. , vol.41 , pp. 157
- Zhao, Y.¹ Truhlar, D.G.²

23
- 43049141516
- Y. Zhao, D. G. Truhlar, Theo. Chem. Acc. 2008, 120, 215.
- (2008) Theo. Chem. Acc. , vol.120 , pp. 215
- Zhao, Y.¹ Truhlar, D.G.²

24
- 33846053175
- Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2006, 110, 13126.
- (2006) J. Phys. Chem. A , vol.110 , pp. 13126
- Zhao, Y.¹ Truhlar, D.G.²

25
- 84862908750
- X. Xu, D. G. Truhlar, J. Chem. Theory Comput. 2012, 8, 80.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 80
- Xu, X.¹ Truhlar, D.G.²

26
- 84869074292
- W. Jiang, M. L. Laury, M. Powell, A. K. Wilson, J. Chem. Theory Comput. 2012, 8, 4102.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 4102
- Jiang, W.¹ Laury, M.L.² Powell, M.³ Wilson, A.K.⁴

27
- 0001652762
- F. A. Hamprecht, A. Cohen, D. J. Tozer, N. C. Handy, J. Chem. Phys. 1998, 109, 6264.
- (1998) J. Chem. Phys. , vol.109 , pp. 6264
- Hamprecht, F.A.¹ Cohen, A.² Tozer, D.J.³ Handy, N.C.⁴

28
- 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

29
- 84861156882
- T. F. Hughes, J. N. Harvey, R. A. Friesner, Phys. Chem. Chem. Phys. 2012, 14, 7724.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 7724
- Hughes, T.F.¹ Harvey, J.N.² Friesner, R.A.³

30
- 84919308864
- M. Svensson, M. R. A. Blomberg, P. E. M. Siegbahn, J. Am. Chem. Soc. 1991, 113, 7076.
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 7076
- Svensson, M.¹ Blomberg, M.R.A.² Siegbahn, P.E.M.³

31
- 0000322089
- M. R. A. Blomberg, P. E. M. Siegbahn, M. Svensson, J. Am. Chem. Soc. 1992, 114, 6095.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 6095
- Blomberg, M.R.A.¹ Siegbahn, P.E.M.² Svensson, M.³

32
- 0000496366
- M. R. A. Blomberg, P. E. M. Siegbahn, U. B. Nagashima, J. Wenneberg, J. Am. Chem. Soc. 1991, 113, 424.
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 424
- Blomberg, M.R.A.¹ Siegbahn, P.E.M.² Nagashima, U.B.³ Wenneberg, J.⁴

33
- 0020802596
- M. R. A. Blomberg, U. B. Brandemark, P. E. M. Siegbahn, J. Am. Chem. Soc. 1983, 105, 5557.
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 5557
- Blomberg, M.R.A.¹ Brandemark, U.B.² Siegbahn, P.E.M.³

34
- 0011598677
- U. B. Brandemark, M. R. A. Blomberg, L. G. M. Petterson, L. G. M. Siegbahn, J. Phys. Chem. 1984, 88, 4617.
- (1984) J. Phys. Chem. , vol.88 , pp. 4617
- Brandemark, U.B.¹ Blomberg, M.R.A.² Petterson, L.G.M.³ Siegbahn, L.G.M.⁴

35
- 0011544940
- P.-O. Widmark, B. O. Roos, P. E. M. Siegbahn, J. Phys. Chem. 1985, 89, 2180.
- (1985) J. Phys. Chem. , vol.89 , pp. 2180
- Widmark, P.-O.¹ Roos, B.O.² Siegbahn, P.E.M.³

36
- 0000874555
- P. E. M. Siegbahn, Theor. Chim. Acta 1994, 87, 277.
- (1994) Theor. Chim. Acta , vol.87 , pp. 277
- Siegbahn, P.E.M.¹

37
- 0000548542
- P. E. M. Siegbahn, M. R. A. Blomberg, M. Svensson, J. Phys. Chem. 1993, 97, 2564.
- (1993) J. Phys. Chem. , vol.97 , pp. 2564
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.² Svensson, M.³

38
- 0000583033
- M. R. A. Blomberg, P. E. M. Siegbahn, M. Svensson, Inorg. Chem. 1993, 32, 4218.
- (1993) Inorg. Chem. , vol.32 , pp. 4218
- Blomberg, M.R.A.¹ Siegbahn, P.E.M.² Svensson, M.³

39
- 0042254822
- P. E. M. Siegbahn, M. R. A. Blomberg, M. Svensson, J. Am. Chem. Soc. 1993, 115, 1952.
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 1952
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.² Svensson, M.³

40
- 0000852874
- P. E. M. Siegbahn, M. R. A. Blomberg, J. Am. Chem. Soc. 1992, 114, 10548.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 10548
- Siegbahn, P.E.M.¹ Blomberg, M.R.A.²

41
- 33748671597
- S. A. Mitchell, M. A. Blitz, P. E. M. Siegbahn, M. Svensson, J. Chem. Phys. 1994, 100, 423.
- (1994) J. Chem. Phys. , vol.100 , pp. 423
- Mitchell, S.A.¹ Blitz, M.A.² Siegbahn, P.E.M.³ Svensson, M.⁴

42
- 10844250937
- G. T. de Jong, M. Solà, L. Visscher, F. M. Bickelhaupt, J. Chem. Phys. 2004, 121, 9982.
- (2004) J. Chem. Phys. , vol.121 , pp. 9982
- De Jong, G.T.¹ Solà, M.² Visscher, L.³ Bickelhaupt, F.M.⁴

43
- 17044434659
- G. T. de Jong, D. P. Geerke, A. Diefenbach, F. M. Bickelhaupt, Chem. Phys. 2005, 313, 261.
- (2005) Chem. Phys. , vol.313 , pp. 261
- De Jong, G.T.¹ Geerke, D.P.² Diefenbach, A.³ Bickelhaupt, F.M.⁴

44
- 23144450457
- G. T. de Jong, D. P. Geerke, A. Diefenbach, M. Solà, F. M. Bickelhaupt, J. Comput. Chem. 2005, 26, 1006.
- (2005) J. Comput. Chem. , vol.26 , pp. 1006
- De Jong, G.T.¹ Geerke, D.P.² Diefenbach, A.³ Solà, M.⁴ Bickelhaupt, F.M.⁵

45
- 33746102110
- G. T. de Jong, F. M. Bickelhaupt, J. Chem. Theory Comput. 2006, 2, 322.
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 322
- De Jong, G.T.¹ Bickelhaupt, F.M.²

46
- 0035448720
- A. Diefenbach, F. M. Bickelhaupt, J. Chem. Phys. 2001, 115, 4030.
- (2001) J. Chem. Phys. , vol.115 , pp. 4030
- Diefenbach, A.¹ Bickelhaupt, F.M.²

47
- 33751155977
- F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer, Organometallics 1995, 14, 2288.
- (1995) Organometallics , vol.14 , pp. 2288
- Bickelhaupt, F.M.¹ Ziegler, T.² Schleyer, P.V.R.³

48
- 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

49
- 0000284436
- M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 1999, 110, 5029.
- (1999) J. Chem. Phys. , vol.110 , pp. 5029
- Ernzerhof, M.¹ Scuseria, G.E.²

50
- 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

51
- 84866155946
- W. Lai, J. Yao, S. Shaik, H. Chen, J. Chem. Theory Comput. 2012, 8, 2991.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2991
- Lai, W.¹ Yao, J.² Shaik, S.³ Chen, H.⁴

52
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

53
- 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

54
- 82955169674
- G. A. Oyedepo, A. K. Wilson, ChemPhysChem 2011, 12, 3320.
- (2011) ChemPhysChem , vol.12 , pp. 3320
- Oyedepo, G.A.¹ Wilson, A.K.²

55
- 31144454180
- S. Grimme, J. Chem. Phys. 2006, 124, 034108.
- (2006) J. Chem. Phys. , vol.124 , pp. 034108
- Grimme, S.¹

56
- 58149147157
- A. Karton, A. Tarnopolsky, J.-F. Lamre, 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 Lamre, J.-F.³ Schatz, G.C.⁴ Martin, J.M.L.⁵

57
- 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

58
- 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

59
- 77952733827
- L. Goerigk, S. Grimme, J. Chem. Phys. 2010, 132, 184103.
- (2010) J. Chem. Phys. , vol.132 , pp. 184103
- Goerigk, L.¹ Grimme, S.²

60
- 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

61
- 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

62
- 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

63
- 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

64
- 79960525899
- E. Brmond, C. Adamo, J. Chem. Phys. 2011, 135, 024106.
- (2011) J. Chem. Phys. , vol.135 , pp. 024106
- Brmond, E.¹ Adamo, C.²

65
- 0031285839
- F. Weigend, M. Häser, Theo. Chem. Acc. 1997, 97, 331.
- (1997) Theo. Chem. Acc. , vol.97 , pp. 331
- Weigend, F.¹ Häser, M.²

66
- 0000277432
- P. Y. Ayala, G. E. Scuseria, J. Chem. Phys. 1999, 110, 3660.
- (1999) J. Chem. Phys. , vol.110 , pp. 3660
- Ayala, P.Y.¹ Scuseria, G.E.²

67
- 0038617502
- S. Grimme, J. Chem. Phys. 2003, 118, 9095.
- (2003) J. Chem. Phys. , vol.118 , pp. 9095
- Grimme, S.¹

68
- 6944251055
- C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

69
- 84867369996
- S. Grimme, L. Goerigk, R. F. Fink, WIREs Comput. Mol. Sci. 2012, 2, 886.
- (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 886
- Grimme, S.¹ Goerigk, L.² Fink, R.F.³

70
- 77955309392
- M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. van Dam, D. Wang, J. Nieplocha, E. Apra, T. Windus, W. de Jong, Comput. Phys. Commun. 2010, 181, 1477.
- (2010) Comput. Phys. Commun. , vol.181 , pp. 1477
- Valiev, M.¹ Bylaska, E.² Govind, N.³ Kowalski, K.⁴ Straatsma, T.⁵ Van Dam, H.⁶ Wang, D.⁷ Nieplocha, J.⁸ Apra, E.⁹ Windus, T.¹⁰ De Jong, W.¹¹

71
- 0003984036
- Max Planck Institute for Bioinorganic Chemistry 45470 Muelheim/Ruhr (Germany), (accessed April 25, 2013
- a) F. Neese, ORCA: An ab initio, Density Functional and Semiempirical Program Package, v. 2.9 development, Max Planck Institute for Bioinorganic Chemistry, 45470 Muelheim/Ruhr (Germany), 2012, http://www.mpibac.mpg.de/bac/ logins/neese/description.php (accessed April 25, 2013);
- (2012) ORCA: An Ab Initio, Density Functional and Semiempirical Program Package, V. 2.9 Development
- Neese, F.¹

72
- 84859061927
- b) F. Neese, WIREs Comput. Mol. Sci. 2012, 2, 73.
- (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 73
- Neese, F.¹

73
- 0006244148
- K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 1989, 157, 479.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

74
- 84894584100
- accessed April 25, 2013
- H.-J. Werner, MOLPRO v. 2009.1, http://www.molpro.net (accessed April 25, 2013).
- MOLPRO V. 2009.1
- Werner, H.-J.¹

75
- 0041006449
- accessed April 25 2013
- R. Ahlrichs, M. Bär, M. Häser, TURBOMOLE, 2004, http://www.turbomole.com (accessed April 25, 2013).
- (2004) TURBOMOLE
- Ahlrichs, R.¹ Bär, M.² Häser, M.³

76
- 4243553426
- A. D. Becke, Phys. Rev. A 1988, 38, 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

77
- 5944261746
- J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

78
- 33750559983
- S. Grimme, J. Comput. Chem. 2006, 27, 1787.
- (2006) J. Comput. Chem. , vol.27 , pp. 1787
- Grimme, S.¹

79
- 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

80
- 11744322674
- D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123.
- (1990) Theor. Chim. Acta , vol.77 , pp. 123
- Andrae, D.¹ Haeussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

81
- 33846410438
- J. C. Slater, Phys. Rev. 1951, 81, 385.
- (1951) Phys. Rev. , vol.81 , pp. 385
- Slater, J.C.¹

82
- 0000216001
- S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

83
- 4243943295
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

84
- 4944232881
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1997, 78, 1396.
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

85
- 33845328066
- Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2006, 125, 194101.
- (2006) J. Chem. Phys. , vol.125 , pp. 194101
- Zhao, Y.¹ Truhlar, D.G.²

86
- 0242593713
- J. M. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
- (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
- Tao, J.M.¹ Perdew, J.P.² Staroverov, V.N.³ Scuseria, G.E.⁴

87
- 34250817103
- A. D. Becke, J. Chem. Phys. 1993, 98, 1372.
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

88
- 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

89
- 24144463778
- J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, G. Csonka, J. Chem. Phys. 2005, 123, 062201.
- (2005) J. Chem. Phys. , vol.123 , pp. 062201
- Perdew, J.P.¹ Ruzsinszky, A.² Tao, J.³ Staroverov, V.N.⁴ Scuseria, G.E.⁵ Csonka, G.⁶

90
- 0000735247
- S. Kurth, J. P. Perdew, P. Blaha, Int. J. Quantum Chem. 1999, 75, 889.
- (1999) Int. J. Quantum Chem. , vol.75 , pp. 889
- Kurth, S.¹ Perdew, J.P.² Blaha, P.³

91
- 77949347282
- S. E. Wheeler, K. N. Houk, J. Chem. Theory Comput. 2010, 6, 395.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 395
- Wheeler, S.E.¹ Houk, K.N.²

92
- 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

93
- 20344365516
- S. Vahtras, J. Almlöf, M. Feyereisen, Chem. Phys. Lett. 1993, 213, 514.
- (1993) Chem. Phys. Lett. , vol.213 , pp. 514
- Vahtras, S.¹ Almlöf, J.² Feyereisen, M.³

94
- 0036385792
- F. Weigend, Phys. Chem. Chem. Phys. 2002, 4, 4285.
- (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 4285
- Weigend, F.¹

95
- 0040759177
- F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143.
- (1998) Chem. Phys. Lett. , vol.294 , pp. 143
- Weigend, F.¹ Häser, M.² Patzelt, H.³ Ahlrichs, R.⁴

96
- 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

97
- 33746614482
- T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning Jr., T.H.¹

98
- 3843146349
- D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 1993, 98, 1358.
- (1993) J. Chem. Phys. , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning Jr., T.H.²

99
- 0001222210
- A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, T. Olsen, Chem. Phys. Lett. 1999, 302, 437.
- (1999) Chem. Phys. Lett. , vol.302 , pp. 437
- Halkier, A.¹ Helgaker, T.² Jørgensen, P.³ Klopper, W.⁴ Olsen, T.⁵

100
- 0032502389
- A. Halkier, T. Helgaker, P. Jøgensen, W. Klopper, H. Koch, T. Olsen, Chem. Phys. Lett. 1998, 286, 243.
- (1998) Chem. Phys. Lett. , vol.286 , pp. 243
- Halkier, A.¹ Helgaker, T.² Jøgensen, P.³ Klopper, W.⁴ Koch, H.⁵ Olsen, T.⁶

101
- 34047140309
- K. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 2007, 126, 124101.
- (2007) J. Chem. Phys. , vol.126 , pp. 124101
- Peterson, K.¹ Figgen, D.² Dolg, M.³ Stoll, H.⁴

102
- 84890021933
- S. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
- (1970) Mol. Phys. , vol.19 , pp. 553
- Boys, S.¹ Bernardi, F.²

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