SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Journal of Chemical Physics

Volumn 114, Issue 14, 2001, Pages 6014-6029

Assessment of W1 and W2 theories for the computational of electron affinities, ionization potentials, heats of formation, and proton affinities

(2) Parthiban, S a Martin, J M L a

a WEIZMANN INSTITUTE OF SCIENCE (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; ELECTRON ENERGY LEVELS; ELECTRONS; EXTRAPOLATION; IONIZATION; PROTONS; RELATIVITY;

ELECTRON AFFINITIES; HEATS OF FORMATION; IONIZATION POTENTIALS; PROTON AFFINITIES; THERMOCHEMISTRY; WEIZMANN THEORY;

THERMODYNAMIC PROPERTIES;

EID: 0035826441 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1356014 Document Type: Article

Times cited : (459)

References (100)

1
- 0033549476
- (1999) Angew. Chem. Int. Ed. Engl. , vol.38 , pp. 1894
- Pople, J.A.¹

2
- 36549094943
- (1989) J. Chem. Phys. , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

3
- 0000664876
- (1990) J. Chem. Phys. , vol.93 , pp. 2537
- Curtiss, L.A.¹ Jones, C.² Trucks, G.W.³ Raghavachari, K.⁴ Pople, J.A.⁵

4
- 0041401966
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

5
- 0012154673
- (1998) J. Chem. Phys. , vol.109 , pp. 7764
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Rassolov, V.⁴ Pople, J.A.⁵

6
- 0000215083
- (1994) J. Chem. Phys. , vol.101 , pp. 5900
- Montgomery J.A., Jr.¹ Ochterski, J.W.² Petersson, G.A.³

7
- 0038269037
- (1996) J. Chem. Phys. , vol.104 , pp. 2598
- Ochterski, J.W.¹ Petersson, G.A.² Montgomery J.A., Jr.³

8
- 0000340764
- (1999) J. Chem. Phys. , vol.110 , pp. 2822
- Montgomery J.A., Jr.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴

9
- 0001750657
- (1999) J. Chem. Phys. , vol.111 , pp. 1843
- Martin, J.M.L.¹ De Oliveira, G.²

10
- 0001061267
- (1999) Chem. Phys. Lett. , vol.310 , pp. 271
- Martin, J.M.L.¹

11
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

12
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

13
- 0344718335
- (1997) J. Chem. Phys. , vol.107 , pp. 8554
- Becke, A.D.¹

14
- 0001652762
- (1998) J. Chem. Phys. , vol.109 , pp. 6264
- Hamprecht, F.A.¹ Cohen, A.J.² Tozer, D.J.³ Handy, N.C.⁴

15
- 0003572320
- Computational thermochemistry: Prediction and estimation of molecular thermodynamics
- (American Chemical Society, Washington, DC)
- (1998)
- Irikura, K.K.¹ Frurip, D.J.²

16
- 0003396304
- Encyclopedia of computational chemistry
- edited by P. von Ragué Schleyer (Wiley, Chichester)
- (1998)
- Martin, J.M.L.¹

17
- 0000109748
- (1997) J. Chem. Phys. , vol.106 , pp. 1063
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

18
- 22244474611
- (1998) J. Chem. Phys. , vol.109 , pp. 42
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

19
- 0000123861
- (1999) J. Chem. Phys. , vol.110 , pp. 8384
- Feller, D.¹ Peterson, K.A.²

20
- 0000313862
- (1998) J. Chem. Phys. , vol.108 , pp. 154
- Feller, D.¹ Peterson, K.A.²

21
- 0001163428
- (1999) J. Chem. Phys. , vol.110 , pp. 7123
- Kedziora, G.S.¹ Pople, J.A.² Rassolov, V.A.³ Ratner, M.A.⁴ Redfern, P.C.⁵ Curtiss, L.A.⁶

22
- 0000269680
- (1999) Chem. Phys. Lett. , vol.313 , pp. 600
- Curtiss, L.A.¹ Redfern, P.C.² Raghavachari, K.³ Pople, J.A.⁴

23
- 0000543185
- (1999) J. Chem. Phys. , vol.110 , pp. 7650
- Baboul, A.B.¹ Curtiss, L.A.² Redfern, P.C.³ Raghavachari, K.⁴

24
- 0000927464
- (2000) J. Chem. Phys. , vol.112 , pp. 1125
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Pople, J.A.⁴

25
- 33748614674
- (1995) J. Chem. Phys. , vol.103 , pp. 1788
- Bauschlicher C.W., Jr.¹ Partridge, H.²

26
- 0004926502
- (1996) J. Chem. Phys. , vol.105 , pp. 4398
- Bauschlicher C.W., Jr.¹ Partridge, H.²

27
- 0000218524
- (1997) J. Chem. Phys. , vol.106 , pp. 3270
- De Proft, F.¹ Geerlings, P.²

28
- 0001074181
- (1998) J. Chem. Phys. , vol.108 , pp. 692
- Curtiss, L.A.¹ Raghavachari, K.² Redfern, P.C.³ Stefanov, B.B.⁴

29
- 4243294989
- Personal communication; computational chemistry comparison and benchmark database
- edited by R. D. Johnson, III, National Institute for Standards and Technology, Gaithersburg, Maryland
- (2000)
- Liebman, J.F.¹

30
- 0004133516
- (Gaussian, Inc., Pittsburgh, PA)
- (1998) Gaussian 98, Rev. A. 7
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

31
- 0035151496
- (2001) Comput. Phys. Commun. , vol.133 , pp. 189
- Martin, J.M.L.¹ Bauschlicher C.W., Jr.² Ricca, A.³

32
- 0004982382
- note

33
- 0004926755
- AutoW1W2
- (Weizmann Institute of Science); This driver is available on request from the authors
- (2000)
- Martin, J.M.L.¹ Parthiban, S.²

34
- 33746614482
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning T.H., Jr.¹

35
- 4143095330
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning, T.H.² Harrison, R.J.³

36
- 0003396304
- Encyclopedia of computational chemistry
- edited by P. von Ragué Schleyer (Wiley, Chichester, UK)
- (1998)
- Dunning T.H., Jr.¹ Peterson, K.A.² Woon, D.E.³

37
- 4243809876
- (1995) Chem. Phys. Lett. , vol.240 , pp. 533
- Bauschlicher C.W., Jr.¹ Partridge, H.²

38
- 0000885143
- (1998) J. Chem. Phys. , vol.108 , pp. 2791
- Martin, J.M.L.¹

39
- 0002507874
- (1998) Chem. Phys. Lett. , vol.282 , pp. 16
- Martin, J.M.L.¹ Uzan, O.²

40
- 0347007668
- (1992) J. Chem. Phys. , vol.96 , pp. 6104
- Feller, D.¹

41
- 0001017464
- (1999) J. Chem. Phys. , vol.110 , pp. 6601
- Jensen, F.¹

42
- 0034414475
- (2000) Theor. Chem. Acc. , vol.104 , pp. 484
- Jensen, F.¹

43
- 0000382284
- (1999) Mol. Phys. , vol.96 , pp. 681
- Martin, J.M.L.¹ Taylor, P.R.²

44
- 0003458728
- Methods in computational physics 2
- edited by B. J. Alder (Academic, New York)
- (1963)
- Schwartz, C.¹

45
- 36549092570
- (1985) J. Chem. Phys. , vol.83 , pp. 1173
- Hill, R.N.¹

46
- 0000570439
- (1992) J. Chem. Phys. , vol.96 , pp. 4484
- Kutzelnigg, W.¹ Morgan III, J.D.²

47
- 85045824237
- (1992) J. Chem. Phys. , vol.97 , pp. 8821
- Kutzelnigg, W.¹ Morgan III, J.D.²

48
- 36549091806
- (1988) J. Chem. Phys. , vol.89 , pp. 2193
- Petersson, G.A.¹ Bennett, A.² Tensfeldt, T.G.³ Al-Laham, M.A.⁴ Shirley, W.A.⁵ Mantzaris, J.⁶

49
- 0000702537
- (1997) J. Chem. Phys. , vol.106 , pp. 8620
- Martin, J.M.L.¹ Taylor, P.R.²

50
- 0000122016
- (1982) J. Chem. Phys. , vol.76 , pp. 1910
- Purvis III, G.D.¹ Bartlett, R.J.²

51
- 0032502389
- (1998) Chem. Phys. Lett. , vol.286 , pp. 243
- Halkier, A.¹ Helgaker, T.² Jørgensen, P.³ Klopper, W.⁴ Koch, H.⁵ Olsen, J.⁶ Wilson, A.K.⁷

52
- 0033706443
- (2000) J. Chem. Phys. , vol.112 , pp. 9229
- Bak, K.L.¹ Jørgensen, P.² Olsen, J.³ Helgaker, T.⁴ Klopper, W.⁵

53
- 0347767006
- (1999) Mol. Phys. , vol.96 , pp. 719
- Schütz, M.¹ Lindh, R.² Werner, H.-J.³

54
- 0006244148
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

55
- 0031256152
- (1997) Theor. Chem. Acc. , vol.97 , pp. 164
- Klopper, W.¹ Noga, J.² Koch, H.³ Helgaker, T.⁴

56
- 36449006622
- (1993) J. Chem. Phys. , vol.98 , pp. 8718
- Watts, J.D.¹ Gauss, J.² Bartlett, R.J.³

57
- 0017009718
- (1976) J. Opt. Soc. Am. , vol.66 , pp. 1010
- Cowan, R.D.¹ Griffin, M.²

58
- 0346879006
- (1983) J. Phys. Chem. , vol.87 , pp. 750
- Martin, R.L.¹

59
- 0344628184
- (1988) Chem. Phys. Lett. , vol.143 , pp. 413
- Gdanitz, R.J.¹ Ahlrichs, R.²

60
- 0001627784
- (2000) J. Phys. Chem. A , vol.104 , pp. 2281
- Bauschlicher C.W., Jr.¹

61
- 0003552265
- (Hemisphere, New York)
- (1989) CODATA Key Values for Thermodynamics
- Cox, J.D.¹ Wagman, D.D.² Medvedev, V.A.³

62
- 0000568130
- (1998) J. Phys. Chem. A , vol.102 , pp. 2995
- Martin, J.M.L.¹ Taylor, P.R.²

63
- 0000530938
- (1999) J. Phys. Chem. , vol.103 , pp. 7715
- Bauschlicher C.W., Jr.¹ Martin, J.M.L.² Taylor, P.R.³

64
- 0346401107
- (1999) J. Phys. Chem. , vol.103 , pp. 4427
- Martin, J.M.L.¹ Taylor, P.²

65
- 0001210423
- (1999) Phys. Rev. A , vol.60 , pp. 1034
- De Oliveira, G.¹ Martin, J.M.L.² De Proft, F.³ Geerlings, P.⁴

66
- 0000951822
- (2000) J. Chem. Phys. , vol.112 , pp. 5624
- Nicklass, A.¹ Peterson, K.A.² Berning, A.³ Werner, H.-J.⁴ Knowles, P.J.⁵

67
- 0003919080
- Constants of diatomic molecules
- (Van Nostrand Reinhold, New York)
- (1979)
- Huber, K.P.¹ Herzberg, G.²

68
- 4243285892
- (1999) Spectrochim. Acta A , vol.55 , pp. 731
- Schwenke, D.W.¹

69
- 0004946955
- note

70
- 0000053611
- and references therein
- (1991) J. Chem. Phys. , vol.95 , pp. 6551
- Reeves, M.¹ Davidson, E.R.²

71
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

72
- 23244460838
- and references therein
- (1992) Phys. Rev. B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

73
- 11244326290
- (1998) J. Chem. Phys. , vol.108 , pp. 664
- Adamo, C.¹ Barone, V.²

74
- 0033731344
- (2000) J. Phys. Chem. A , vol.104 , pp. 4811
- Lynch, B.J.¹ Fast, P.L.² Harris, M.³ Truhlar, D.G.⁴

75
- 34250817103
- (1993) J. Chem. Phys. , vol.98 , pp. 1372
- Becke, A.D.¹

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

77
- 0043049887
- (1988) J. Chem. Phys. , vol.88 , pp. 2547
- Becke, A.D.¹

78
- 0041689437
- (1994) J. Phys. Chem. , vol.98 , pp. 2744
- Berkowitz, J.¹ Ellison, G.B.² Gutman, D.³

79
- 0001699013
- (1969) J. Chem. Phys. , vol.50 , pp. 1497
- Berkowitz, J.¹ Chupka, W.A.² Walter, T.A.³

80
- 36449002588
- (1995) J. Chem. Phys. , vol.102 , pp. 262
- Peterson, K.A.¹

81
- 0001413739
- (1994) Mol. Phys. , vol.82 , pp. 359
- Hirst, D.M.¹

82
- 0032048430
- (1998) J. Chem. Phys. , vol.108 , pp. 6717
- Leininger, M.L.¹ Sherrill, C.D.² Allen, W.D.³ Schaefer III, H.F.⁴

83
- 0000386493
- (1992) J. Chem. Phys. , vol.97 , pp. 1211
- Stanton, J.F.¹ Gauss, J.² Bartlett, R.J.³ Helgaker, T.⁴ Jørgensen, P.⁵ Jensen, H.J.Aa.⁶ Taylor, P.R.⁷

84
- 0001506272
- (1999) Mol. Phys. , vol.97 , pp. 945
- Martin, J.M.L.¹ Baldridge, K.K.² Lee, T.J.³

85
- 0000931025
- (1997) J. Chem. Phys. , vol.107 , pp. 5051
- Persson, B.J.¹ Taylor, P.R.² Lee, T.J.³

86
- 0031564809
- (1997) Chem. Phys. Lett. , vol.273 , pp. 98
- Martin, J.M.L.¹

87
- 0000069369
- (1992) J. Chem. Phys. , vol.97 , pp. 8389
- Grev, R.S.¹ Schaefer III, H.F.²

88
- 0000527712
- (1998) J. Chem. Phys. , vol.108 , pp. 5465
- Collins, C.L.¹ Grev, R.S.²

89
- 33947433779
- (1967) J. Phys. Chem. , vol.65 , pp. 779
- Gunn, S.R.¹ Green, L.G.²

90
- 0001506272
- (1999) Mol. Phys. , vol.97 , pp. 945
- Martin, J.M.L.¹ Baldridge, K.K.² Lee, T.J.³

91
- 0000249244
- (1999) J. Phys. Chem. A , vol.103 , pp. 4744
- Dixon, D.A.¹ Feller, D.² Sandrone, G.³

92
- 0032366914
- (1998) J. Phys. Chem. Ref. Data , vol.27 , pp. 413
- Hunter, E.P.¹ Lias, S.G.²

93
- 0003358212
- Neutral thermochemical data
- edited by W. G. Mallard and P. J. Linstrom, November; (National Institute of Standards and Technology, Gaithersburg MD, 20899)
- (1998) NIST Chemistry WebBook, NIST Standard Reference Database Number 69
- Afeefy, H.Y.¹ Liebman, J.F.² Stein, S.E.³

94
- 0000626886
- NIST-JANAF thermochemical tables, 4th ed.
- edited by M. W. Chase, Jr.
- (1998) J. Phys. Chem. Ref. Data Monograph , vol.9

95
- 0003878179
- Thermodynamic properties of individual substances
- edited by L. V. Gurvich, I. V. Veyts, and C. B. Alcock, 4th Ed. (Hemisphere, New York)
- (1989)

96
- 0001998551
- (1988) J. Phys. Chem. Ref. Data , vol.17 , pp. 1
- Lias, S.G.¹ Bartmess, J.E.² Liebman, J.F.³ Holmes, J.L.⁴ Levin, R.D.⁵ Mallard, W.G.⁶

97
- 0000673226
- (1997) J. Chem. Phys. , vol.106 , pp. 6424
- Pak, Y.¹ Woods, R.C.²

98
- 0003456091
- Thermodynamics of organic compounds in the gas state
- (Thermodynamics Research Center, College Station, TX)
- (1994)
- Frenkel, M.¹ Marsh, K.N.² Wilhoit, R.C.³ Kabo, G.J.⁴ Roganov, G.N.⁵

99
- 0003820285
- Energetics of organic free radicals
- edited by J. A. M. Simoes, A. Greenberg, and J. F. Liebman (Blackie Academic and Professional, London)
- (1996)
- Tsang, W.¹

100
- 0003780688
- (Chapman and Hall, New York)
- (1986) Thermochemical Data of Organic Compounds, 2nd Ed.
- Pedley, J.B.¹ Naylor, R.D.² Kirby, S.P.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.