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International Journal of Quantum Chemistry

Volumn 87, Issue 2, 2002, Pages 101-109

Basis set effects on B3LYP geometries and energies: Case study of interstellar reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N

(2) Mendizabal, Fernando a Olea Azar, Claudio a

a UNIVERSITY OF CHILE (Chile)

Author keywords

B3LYP; Basis set effect; Energy; Geometry; Interstellar reactions

Indexed keywords

ATOMS; CHEMICAL BONDS; CORRELATION METHODS; DIFFUSION; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; HYDROGEN; MOLECULAR STRUCTURE; OPTIMIZATION; POLARIZATION; REACTION KINETICS;

BASIS SET EFFECT; DUNNING CORRELATION; HEAVY ATOMS; INTERSTELLAR REACTION; INTERSTELLAR REACTIONS; MAIN TRANSITION STATE;

ORGANIC COMPOUNDS;

EID: 0037086307 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.10053 Document Type: Article

Times cited : (4)

References (51)

1
- 0030153625
- (1996) Astrophys J , vol.463
- Herbst, E.¹ Woon, D.E.²

2
- 0031082458
- (1997) Astrophys J , vol.477 , pp. 204
- Herbst, E.¹ Woon, D.E.²

3
- 21944435401
- (1997) Astrophys J , vol.489 , pp. 113
- Fukuzawa, K.¹ Osamura, Y.²

4
- 22444453328
- (1998) Astrophys J , vol.505 , pp. 278
- Fukuzawa, K.¹ Osamura, Y.² Schaefer III, H.F.³

5
- 0034695012
- (2000) Astrophys J , vol.545 , pp. 892
- Balucani, N.¹ Asvany, O.² Huang, L.C.L.³ Lee, Y.T.⁴ Kaiser, R.I.⁵ Osamura, Y.⁶ Bettinger, H.F.⁷

6
- 24444450657
- (1999) J Chem Phys , vol.111 , pp. 2857
- Huang, L.C.L.¹ Balucani, N.² Lee, Y.T.³ Kaiser, R.I.⁴ Osamura, Y.⁵

7
- 0001751504
- (1999) J Chem Phys , vol.111 , pp. 7457
- Balucani, N.¹ Asvany, O.² Chang, A.H.H.³ Lin, S.H.⁴ Lee, Y.T.⁵ Kaiser, R.I.⁶ Bettinger, H.F.⁷ Schleyer, P.V.R.⁸ Schaefer III, H.F.⁹

8
- 0001751505
- (1999) J Chem Phys , vol.111 , pp. 7472
- Balucani, N.¹ Asvany, O.² Chang, A.H.H.³ Lin, S.H.⁴ Lee, Y.T.⁵ Kaiser, R.I.⁶ Bettinger, H.F.⁷ Schleyer, P.V.R.⁸ Schaefer III, H.F.⁹

9
- 0034319826
- (2000) J Chem Phys , vol.113 , pp. 8643
- Balucani, N.¹ Asvany, O.² Chang, A.H.H.³ Lin, S.H.⁴ Lee, Y.T.⁵ Kaiser, R.I.⁶ Osamura, Y.⁷

10
- 0034319697
- (2000) J Chem Phys , vol.113 , pp. 8656
- Huang, L.C.L.¹ Asvany, O.² Chang, A.H.H.³ Balucani, N.⁴ Lin, S.H.⁵ Lee, Y.T.⁶ Kaiser, R.I.⁷ Osamura, Y.⁸

11
- 21944456197
- (1997) Astrophys J , vol.491 , pp. 210
- Petrie, S.¹ Herbst, E.²

12
- 0033540215
- (1999) Astrophys J , vol.510 , pp. 784
- Kaiser, R.I.¹ Ochsenfeld, C.² Head-Gordon, M.³ Lee, Y.T.⁴

13
- 0033542692
- (1999) Astrophys J , vol.519 , pp. 697
- Osamura, Y.¹ Fukuzawa, K.² Terzieva, R.³ Herbst, E.⁴

14
- 0033700053
- (2000) J Phys Chem A , vol.104 , pp. 5817
- Peppe, S.¹ Blanksby, S.J.² Dua, S.³ Bowie, J.H.⁴

15
- 0034682401
- (2000) J Phys Chem A , vol.104 , pp. 4480
- Petrie, S.¹ Dunbar, R.C.²

16
- 0000008941
- (1999) J Phys Chem A , vol.103 , pp. 9125
- Redondo, P.¹ Calleja, E.² Barrientos, C.³ Largo, A.⁴

17
- 0001402827
- (1999) Chem Phys Lett , vol.306 , pp. 168
- Barrientos, C.¹ Redondo, P.² Largo, A.³

18
- 0001500923
- (1999) J Phys Chem A , vol.103 , pp. 3310
- Redondo, P.¹ Saguillo, A.² Barrientos, C.³ Largo, A.⁴

19
- 0034378658
- (2000) Theor Chem Acc , vol.104 , pp. 199
- Redondo, P.¹ Ruiz, M.J.² Boronat, R.³ Barrientos, C.⁴ Largo, A.⁵

20
- 0000942756
- (1999) Icarus , vol.142 , pp. 550
- Woon, D.E.¹

21
- 0001262707
- (2001) Icarus , vol.149 , pp. 277
- Woon, D.E.¹

22
- 0034246269
- (2000) J Chem Phys , vol.113 , pp. 1745
- Ding, Y.-H.¹ Li, Z.-S.² Huang, X.-R.³ Sun, C.-C.⁴

23
- 2742557770
- (1998) Faraday Discuss , vol.109 , pp. 183
- Kaiser, R.I.¹ Ochsenfeld, C.² Stranges, D.³ Head-Gordon, M.⁴ Lee, Y.T.⁵

24
- 0001262306
- (1999) J Phys Chem A , vol.103 , pp. 7528
- Milburn, R.K.¹ Hopkinson, A.C.² Sun, J.³ Bohme, D.K.⁴

25
- 0030567908
- (1996) J Phys Chem , vol.100 , pp. 16147
- Bettinger, H.F.¹ Schreiner, P.R.² Schleyer, P.V.R.³ Schaefer III, H.F.⁴

26
- 0031207661
- (1997) J Phys Chem A , vol.101 , pp. 6092
- Bach, R.D.¹ Glukhovtsev, M.N.² Gonzalez, C.³ Marquez, M.⁴ Estévez, C.M.⁵ Baboul, A.G.⁶ Schlegel, H.B.⁷

27
- 0011746991
- (1997) J Phys Chem A , vol.101 , pp. 4416
- Basch, H.¹ Hoz, S.²

28
- 0000923690
- (1998) J Phys Chem A , vol.102 , pp. 6950
- Rice, B.M.¹ Pai, S.V.² Chabalowski, C.F.³

29
- 0002765047
- (2000) J Phys Chem A , vol.104 , pp. 69
- Balta, B.¹ Basma, M.² Aviyente, V.³ Zhu, C.B.⁴ Lifshitz, C.⁵

30
- 0343081514
- (2000) J Am Chem Soc , vol.122 , pp. 6710
- Díaz, N.¹ Suárez, D.² Sordo, T.L.³

31
- 0001751504
- (1999) J Chem Phys , vol.111 , pp. 7457
- Balucani, N.¹ Asvany, O.² Chang, A.H.H.³ Lin, S.H.⁴ Lee, Y.T.⁵ Kaiser, R.I.⁶ Bettinger, H.F.⁷ Schleyer, P.V.R.⁸ Schaefer III, H.F.⁹

32
- 0343655391
- (2000) J Phys Chem A , vol.104 , pp. 6277
- Pérez-Casany, M.P.¹ Nebot-Gil, I.² Sánchez-Marín, J.³

33
- 0034376186
- (2000) Theor Chem Acc , vol.104 , pp. 240
- Domingo, L.R.¹

34
- 0034616816
- (2000) J Am Chem Soc , vol.122 , pp. 5354
- Strajbl, M.¹ Florian, J.² Warshel, A.³

35
- 0034245684
- (2000) J Phys Chem A , vol.104 , pp. 7068
- Arulmozhiraja, S.¹ Fujii, S.² Tokiwa, H.³

36
- 0034245799
- (2000) J Phys Chem A , vol.104 , pp. 7061
- Zhu, C.B.¹ Balta, B.² Aviyente, V.³ Lifshitz, C.⁴

37
- 0034250320
- (2000) J Phys Chem A , vol.104 , pp. 7030
- Choi, Y.M.¹ Xia, W.S.² Park, J.³ Lin, M.C.⁴

38
- 0035799950
- (2001) J Phys Chem A , vol.105 , pp. 4252
- Basiuk, V.A.¹

39
- 0001829805
- (1997) Astrophys Space Sci , vol.253 , pp. 27
- Sorrell, W.H.¹

40
- 0004081040
- In Hollenbach, D. J.; Thronson, H. A., Eds.; Reidel: Dordrecht
- (1987) Interstellar Processes
- Tielens, A.G.G.M.¹ Allamandola, L.J.²

41
- 0029414397
- (1995) Origins Life Evol Biosphere , vol.25 , pp. 457
- Basiuk, V.A.¹ Navarro-Gonzalez, R.²

42
- 0041708548
- (1998) Astrophys J , vol.502 , pp. 652
- Shalabiea, O.M.¹ Caselli, P.² Herbst, E.³

44
- 0000189651
- (1993) J Phys Chem , vol.98 , pp. 5648
- Becke, A.D.¹

45
- 0345491105
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

46
- 49649133169
- (1972) Chem Phys Lett , vol.66 , pp. 217
- Hariharan, P.C.¹ Pople, J.A.²

47
- 84987059635
- (1975) Int J Quantum Chem , vol.9 , pp. 229
- Binkley, J.S.¹ Pople, J.A.²

48
- 0000649832
- (1980) J Chem Phys , vol.72 , pp. 4244
- Krishnan, R.¹ Frisch, M.J.² Pople, J.A.³

49
- 33746614482
- (1989) J Chem Phys , vol.90 , pp. 1007
- Dunning Jr., T.H.¹

50
- 4143095330
- (1992) J Chem Phys , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.J.³

51
- 0006311690
- GAMMESS Manual

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