-
2
-
-
65649112851
-
-
V. Aquilanti, M. Ragni, A. C. P. Bitencourt, G. S. Maciel, F. V. Prudente, J. Phys. Chem. A 2009, 113, 3804-3813.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3804-3813
-
-
Aquilanti, V.1
Ragni, M.2
Bitencourt, A.C.P.3
MacIel, G.S.4
Prudente, F.V.5
-
3
-
-
63849083694
-
-
A. G. S. de Oliveira-Filho, Y. A. Aoto, F. R. Ornellas, J. Phys. Chem. A 2009, 113, 1397-1402.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 1397-1402
-
-
de Oliveira-Filho, A.G.S.1
Aoto, Y.A.2
Ornellas, F.R.3
-
7
-
-
2442690474
-
-
S. M. Bachrach, L. W. Demion, M. Luk, J. V. Miller, J. Phys. Chem. A 2004, 108, 4040-4046.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4040-4046
-
-
Bachrach, S.M.1
Demion, L.W.2
Luk, M.3
Miller, J.V.4
-
9
-
-
0040786272
-
-
W. J. Wedemeyer, E. Welker, M. Narayan, H. A. Scheraga, Biochemistry 2000, 39, 4207-4216.
-
(2000)
Biochemistry
, vol.39
, pp. 4207-4216
-
-
Wedemeyer, W.J.1
Welker, E.2
Narayan, M.3
Scheraga, H.A.4
-
10
-
-
0036882287
-
-
J. J. Gorman, T. P. Wallis, J. J. Pitt, Mass Spectrom. Rev. 2002, 21, 183-216.
-
(2002)
Mass Spectrom. Rev.
, vol.21
, pp. 183-216
-
-
Gorman, J.J.1
Wallis, T.P.2
Pitt, J.J.3
-
12
-
-
0033620364
-
-
R. A. Zubarev, N. A. Kruger, E. K. Fridiksson, M. A. Lewis, D. M. Horn, B. K. Carpenter, F. W. McLafferty, J. Am. Chem. Soc. 1999, 121, 2857-2862.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 2857-2862
-
-
Zubarev, R.A.1
Kruger, N.A.2
Fridiksson, E.K.3
Lewis, M.A.4
Horn, D.M.5
Carpenter, B.K.6
McLafferty, F.W.7
-
15
-
-
33846678310
-
-
M. Yamaji, S. Tojo, K. Takehira, S. Tobita, M. Fujitsuka, T. Majima, J. Phys. Chem. A 2006, 110, 13487-13491.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13487-13491
-
-
Yamaji, M.1
Tojo, S.2
Takehira, K.3
Tobita, S.4
Fujitsuka, M.5
Majima, T.6
-
17
-
-
0344430086
-
-
S. Antonello, K. Daasbjerg, H. Jensen, F. Taddei, F. Maran, J. Am. Chem. Soc. 2003, 125, 14905-14916.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 14905-14916
-
-
Antonello, S.1
Daasbjerg, K.2
Jensen, H.3
Taddei, F.4
Maran, F.5
-
19
-
-
22344449081
-
-
I. Anusiewicz, J. Berdys-Kochanska, J. Simons, J. Phys. Chem. A 2005, 109, 5801-5813.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 5801-5813
-
-
Anusiewicz, I.1
Berdys-Kochanska, J.2
Simons, J.3
-
21
-
-
0037178061
-
-
S. Antonello, R. Benassi, G. Gavioli, F. Taddei, F. Maran, J. Am. Chem. Soc. 2002, 124, 7529-7238.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 7529-7238
-
-
Antonello, S.1
Benassi, R.2
Gavioli, G.3
Taddei, F.4
Maran, F.5
-
22
-
-
77949361013
-
-
J. A. Gámez, L. Serrano-Andrés, M. Yáñez, Phys. Chem. Chem. Phys. 2010, 12, 1042-1050.
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 1042-1050
-
-
Gámez, J.A.1
Serrano-Andrés, L.2
Yáñez, M.3
-
23
-
-
77955857018
-
-
J. Gräfenstein, E. Kraka, D. Cremer, J. Chem. Phys. 2004, 120, 528-538.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 528-538
-
-
Gräfenstein, J.1
Kraka, E.2
Cremer, D.3
-
24
-
-
0037028654
-
-
V. Polo, J. Gräfenstein, E. Kraka, D. Cremer, Chem. Phys. Lett. 2002, 352, 469-478.
-
(2002)
Chem. Phys. Lett.
, vol.352
, pp. 469-478
-
-
Polo, V.1
Gräfenstein, J.2
Kraka, E.3
Cremer, D.4
-
25
-
-
1842559405
-
-
J. Gräfenstein, E. Kraka, D. Cremer, Phys. Chem. Chem. Phys. 2004, 6, 1096-1112.
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 1096-1112
-
-
Gräfenstein, J.1
Kraka, E.2
Cremer, D.3
-
26
-
-
49449097052
-
-
A. Cohen, P. Mori-Sánchez, W. Yang, Science 2008, 321, 792-794.
-
(2008)
Science
, vol.321
, pp. 792-794
-
-
Cohen, A.1
Mori-Sánchez, P.2
Yang, W.3
-
27
-
-
22244474611
-
-
L. A. Curtiss, P. C. Redfren, K. Raghavachari, J. A. Pople, J. Chem. Phys. 1998, 109, 42-56.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 42-56
-
-
Curtiss, L.A.1
Redfren, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
28
-
-
0000456616
-
-
B. Braïda, P. C. Hiberty, A. Savin, J. Phys. Chem. A 1998, 102, 7872-7877.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7872-7877
-
-
Braïda, B.1
Hiberty, P.C.2
Savin, A.3
-
29
-
-
0036025403
-
-
J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer III, S. Nandi, G. B. Ellison, Chem. Rev. 2002, 102, 231-282.
-
(2002)
Chem. Rev.
, vol.102
, pp. 231-282
-
-
Rienstra-Kiracofe, J.C.1
Tschumper, G.S.2
Schaefer III., H.F.3
Nandi, S.4
Ellison, G.B.5
-
30
-
-
40549099405
-
-
J. M. van Doren, T. M. Miller, V. V. Viggiano, J. Chem. Phys. 2008, 128, 094310-094317.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 094310-094317
-
-
van Doren, J.M.1
Miller, T.M.2
Viggiano, V.V.3
-
31
-
-
11344274827
-
-
Gaussian, Inc. Wallingford CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. M., Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople in Gaussian 03 Revision E.01, Gaussian, Inc. Wallingford CT, 2004.
-
(2004)
Gaussian 03 Revision E.01
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb Jr., M.A.5
Cheeseman Jr., J.A.M.6
Vreven, T.7
Kudin, K.N.8
Burant, J.C.9
Millam, J.M.10
Iyengar, S.S.11
Tomasi, J.12
Barone, V.13
Mennucci, B.14
Cossi, M.15
Scalmani, G.16
Rega, N.17
Petersson, G.A.18
Nakatsuji, H.19
Hada, M.20
Ehara, M.21
Toyota, K.22
Fukuda, R.23
Hasegawa, J.24
Ishida, M.25
Nakajima, T.26
Honda, Y.27
Kitao, O.28
Nakai, H.29
Klene, M.30
Li, X.31
Knox, J.E.32
Hratchian, H.P.33
Cross, J.B.34
Bakken, V.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
32
-
-
49149090180
-
-
B. O. Roos, M. P. Fülscher, P.-A. Malmqvist, L. Serrano-Andrés, K. Pierloot, M. Merchán, Adv. Chem. Phys. 1996, 93, 219-331.
-
(1996)
Adv. Chem. Phys.
, vol.93
, pp. 219-331
-
-
Roos, B.O.1
Fülscher, M.P.2
Malmqvist, P.-A.3
Serrano-Andrés, L.4
Pierloot, K.5
Merchán, M.6
-
33
-
-
0042106817
-
-
P.-O. Widmark, P.-A. Malmqvist, B. O. Roos, Theor. Chim. Acta 1990, 77, 291-306.
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 291-306
-
-
Widmark, P.-O.1
Malmqvist, P.-A.2
Roos, B.O.3
-
34
-
-
0032557323
-
-
P. Finley, P.-A. Malmqvist, B. O. Roos, L. Serrano-Andrés, Chem. Phys. Lett. 1998, 288, 299-306.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 299-306
-
-
Finley, P.1
Malmqvist, P.-A.2
Roos, B.O.3
Serrano-Andrés, L.4
-
36
-
-
7644228184
-
-
V. Veryazov, P.-O. Widmark, L. Serrano-Andrés, R. Lindh, B. O. Roos, Int. J. Quantum Chem. 2004, 100, 626-635.
-
(2004)
Int. J. Quantum Chem.
, vol.100
, pp. 626-635
-
-
Veryazov, V.1
Widmark, P.-O.2
Serrano-Andrés, L.3
Lindh, R.4
Roos, B.O.5
-
37
-
-
0028033212
-
-
R. Benassi, G. L. Fiandri, F. Taddei, Tetrahedron 1994, 50, 12469-12476.
-
(1994)
Tetrahedron
, vol.50
, pp. 12469-12476
-
-
Benassi, R.1
Fiandri, G.L.2
Taddei, F.3
-
39
-
-
49849124274
-
-
W. Karmann, A. Granzow, G. Missner, A. Henglien, Int. J. Radiat. Phys. Chem. 1969, 1, 395-405.
-
(1969)
Int. J. Radiat. Phys. Chem.
, vol.1
, pp. 395-405
-
-
Karmann, W.1
Granzow, A.2
Missner, G.3
Henglien, A.4
-
40
-
-
84946380589
-
-
W. Karmann, G. Meissner, A. Henglein, Z. Naturforsch B 1967, 22, 273-278.
-
(1967)
Z. Naturforsch B
, vol.22
, pp. 273-278
-
-
Karmann, W.1
Meissner, G.2
Henglein, A.3
-
43
-
-
0005208913
-
-
G. Mills, K. H. Schmidt, M. S. Matheson, D. Meisel, J. Phys. Chem. 1987, 91, 1590-1596.
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 1590-1596
-
-
Mills, G.1
Schmidt, K.H.2
Matheson, M.S.3
Meisel, D.4
-
44
-
-
0015737169
-
-
J. W. Purdie, H. A. Gillis, N. V. Klassen, Can. J. Chem. 1973, 51, 3132-3142.
-
(1973)
Can. J. Chem.
, vol.51
, pp. 3132-3142
-
-
Purdie, J.W.1
Gillis, H.A.2
Klassen, N.V.3
-
45
-
-
0001039466
-
-
J. Zhu, K. Petit, A. O. Colson, S. DeBolt, M. D. Sevilla, J. Phys. Chem. 1991, 95, 3676-3681.
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3676-3681
-
-
Zhu, J.1
Petit, K.2
Colson, A.O.3
Debolt, S.4
Sevilla, M.D.5
-
46
-
-
77955866920
-
-
The agreement of both methods, MP2 and QCISD, at describing the potential energy surface (PES) is fairly reasonable. In general, MP2 energies are overestimated with regards to QCISD values. For both PESs the average deviation between the energies predicted by the two methods is 14 kJmolé1. Just for two structures the relative energy predicted by both methods are excessively far from this average value, differing nearly 30 kJmolé1. Therefore, MP2 is able to predict reasonable values compared to a highly-correlated, more computationally expensive method as QCISD but, in general, with values a bit higher
-
The agreement of both methods, MP2 and QCISD, at describing the potential energy surface (PES) is fairly reasonable. In general, MP2 energies are overestimated with regards to QCISD values. For both PESs the average deviation between the energies predicted by the two methods is 14 kJmolé1. Just for two structures the relative energy predicted by both methods are excessively far from this average value, differing nearly 30 kJmolé1. Therefore, MP2 is able to predict reasonable values compared to a highly-correlated, more computationally expensive method as QCISD but, in general, with values a bit higher.
-
-
-
-
47
-
-
0035810477
-
-
E. Kraka, Y. He, D. Cremer, J. Phys. Chem. A 2001, 105, 3269-3276.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 3269-3276
-
-
Kraka, E.1
He, Y.2
Cremer, D.3
-
48
-
-
84961978274
-
-
E. Kraka, D. Cremer, J. Koller, B. Plesničar, J. Am. Chem. Soc. 2002, 124, 8462-8470.
-
(2002)
J. Am. Chem. Soc.s
, vol.124
, pp. 8462-8470
-
-
Kraka, E.1
Cremer, D.2
Koller, J.3
Plesničar, B.4
|