-
1
-
-
0003353250
-
Computational Thermochemistry
-
Irikura, K. K, Frurip, D. J, Eds, American Chemical Society: Washington, DC
-
(a) Irikura, K. K., Frurip, D. J., Eds. Computational Thermochemistry; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998.
-
(1998)
ACS Symposium Series
, vol.677
-
-
-
3
-
-
11044227833
-
-
(a) Tajti, A.; Szalay, P. G.; Csaszar, A. G.; Kallay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vazquez, J.; Stanton, J. F. J. Chem. Phys. 2004, 121, 11599.
-
(2004)
J. Chem. Phys
, vol.121
, pp. 11599
-
-
Tajti, A.1
Szalay, P.G.2
Csaszar, A.G.3
Kallay, M.4
Gauss, J.5
Valeev, E.F.6
Flowers, B.A.7
Vazquez, J.8
Stanton, J.F.9
-
4
-
-
33750004854
-
-
(b) Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B. 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
-
5
-
-
33747293832
-
-
(c) Bomble, Y. J.; Vazquez, J.; Kallay, M.; Michauk, C.; Szalay, P. G.; Csaszar, A. G.; Gauss, J.; Stanton, J. F. J. Chem. Phys. 2006, 125, 064108.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 064108
-
-
Bomble, Y.J.1
Vazquez, J.2
Kallay, M.3
Michauk, C.4
Szalay, P.G.5
Csaszar, A.G.6
Gauss, J.7
Stanton, J.F.8
-
10
-
-
33751157732
-
-
(b) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
-
(1994)
J. Phys. Chem
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
11
-
-
0033706383
-
-
Redfern, P. C.; Zapol, P.; Curtiss, L. A.; Raghavachari, K. J. Phys. Chem. A 2000, 104, 5850.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 5850
-
-
Redfern, P.C.1
Zapol, P.2
Curtiss, L.A.3
Raghavachari, K.4
-
12
-
-
0001213712
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374.
-
(2000)
J. Chem. Phys
, vol.112
, pp. 7374
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
15
-
-
33748591851
-
-
Wodrich, M. D.; Corminboeuf, C.; Schleyer, P. v. R. Org. Lett. 2005, 8, 3631.
-
(2005)
Org. Lett
, vol.8
, pp. 3631
-
-
Wodrich, M.D.1
Corminboeuf, C.2
Schleyer, P.V.R.3
-
16
-
-
33751007316
-
-
Schreiner, P. R.; Fokin, A. A.; Pascal, R. A.; de Meijere, A. Org. Lett. 2005, 8, 3631.
-
(2005)
Org. Lett
, vol.8
, pp. 3631
-
-
Schreiner, P.R.1
Fokin, A.A.2
Pascal, R.A.3
de Meijere, A.4
-
17
-
-
33947233977
-
-
Grimme, S.; Steinmetz, M.; Korth, M. J. Chem. Theory Comput. 2007, 3, 42.
-
(2007)
J. Chem. Theory Comput
, vol.3
, pp. 42
-
-
Grimme, S.1
Steinmetz, M.2
Korth, M.3
-
18
-
-
0001213712
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374.
-
(2000)
J. Chem. Phys
, vol.112
, pp. 7374
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
19
-
-
0034510361
-
-
Cioslowski, J.; Schimeczek, M.; Liu, G.; Stoyanov, V. J. Chem. Phys. 2000, 113, 9377.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 9377
-
-
Cioslowski, J.1
Schimeczek, M.2
Liu, G.3
Stoyanov, V.4
-
21
-
-
10944242354
-
-
Goumans, T. P. M.; Ehlers, A. W.; Lammertsma, K.; Würthwein, E.-U.; Grimme, S. Chem.-Eur. J. 2004, 10, 6468.
-
(2004)
Chem.-Eur. J
, vol.10
, pp. 6468
-
-
Goumans, T.P.M.1
Ehlers, A.W.2
Lammertsma, K.3
Würthwein, E.-U.4
Grimme, S.5
-
24
-
-
33646464890
-
-
Zhao, Y.; Schultz, N. E.; Truhlar, D. G. 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
-
26
-
-
34547853805
-
-
Mori-Sanchez, P.; Cohen, A. J.; Yang, W. J. Chem. Phys. 2006, 124, 091102.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 091102
-
-
Mori-Sanchez, P.1
Cohen, A.J.2
Yang, W.3
-
30
-
-
33746321900
-
-
Northrop, B. H.; O'Malley, D. P.; Zografos, A. L.; Baran, P. S.; Houk, K. N. Angew. Chem., Int. Ed. 2006, 45, 4126.
-
(2006)
Angew. Chem., Int. Ed
, vol.45
, pp. 4126
-
-
Northrop, B.H.1
O'Malley, D.P.2
Zografos, A.L.3
Baran, P.S.4
Houk, K.N.5
-
31
-
-
33747390799
-
-
Galabov, B.; Ilieva, S.; Schaefer, H. F., III. J. Org. Chem. 2006, 71, 6382.
-
(2006)
J. Org. Chem
, vol.71
, pp. 6382
-
-
Galabov, B.1
Ilieva, S.2
Schaefer III, H.F.3
-
32
-
-
33845231380
-
-
Baldwin, J. E.; Raghavan, A. S.; Hess, B. A., Jr.; Smentek, L. J. Am. Chem. Soc. 2006, 128, 14854.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 14854
-
-
Baldwin, J.E.1
Raghavan, A.S.2
Hess Jr., B.A.3
Smentek, L.4
-
33
-
-
0036889839
-
-
Repasky, M. P.; Chandrasekhar, J.; Jorgensen, W. L. J. Comput. Chem. 2002, 23, 1601.
-
(2002)
J. Comput. Chem
, vol.23
, pp. 1601
-
-
Repasky, M.P.1
Chandrasekhar, J.2
Jorgensen, W.L.3
-
34
-
-
33846700979
-
-
Sattelmeyer, K. W.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. A 2006, 110, 13551.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13551
-
-
Sattelmeyer, K.W.1
Tirado-Rives, J.2
Jorgensen, W.L.3
-
35
-
-
0012154673
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
-
(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
-
39
-
-
15544366274
-
-
Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 2012
-
-
Zhao, Y.1
Gonzalez-Garcia, N.2
Truhlar, D.G.3
-
41
-
-
33947260288
-
-
Ahlrichs, R. TURBOMOLE, version 5.7; Universität Karlsruhe, 2003 see
-
(a) Ahlrichs, R. TURBOMOLE, version 5.7; Universität Karlsruhe, 2003 (see http://www.turbomole.com).
-
-
-
-
42
-
-
4243539377
-
-
(b) Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
-
(1989)
Chem. Phys. Lett
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
43
-
-
33947196041
-
-
Werner, H.-J. MOLPRO, version 2006.1, a package of ab initio programs see
-
Werner, H.-J. MOLPRO, version 2006.1, a package of ab initio programs (see http://www.molpro.net).
-
-
-
-
44
-
-
33947204208
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
-
-
-
-
45
-
-
26344435738
-
-
Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
-
(1992)
J. Chem. Phys
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
46
-
-
0039209924
-
-
Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
-
(1994)
J. Chem. Phys
, vol.100
, pp. 5829
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
47
-
-
0942268401
-
-
Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 12753
-
-
Weigend, F.1
Furche, F.2
Ahlrichs, R.3
-
48
-
-
33947266717
-
-
The basis sets are available from the TURBOMOLE homepage via the FTP server button (in the subdirectories basen, jbasen, and cbasen). See http://www.turbomole.com.
-
The basis sets are available from the TURBOMOLE homepage via the FTP server button (in the subdirectories basen, jbasen, and cbasen). See http://www.turbomole.com.
-
-
-
-
50
-
-
4143095330
-
-
Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning, T.H.2
Harrison, R.J.3
-
51
-
-
36849115659
-
-
(a) Ditchfeld, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
-
(1971)
J. Chem. Phys
, vol.54
, pp. 724
-
-
Ditchfeld, R.1
Hehre, W.J.2
Pople, J.A.3
-
52
-
-
0347170005
-
-
(b) Hehre, W. J.; Ditchfeld, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfeld, R.2
Pople, J.A.3
-
53
-
-
26844534384
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
54
-
-
0037422363
-
-
Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 1384
-
-
Lynch, B.J.1
Zhao, Y.2
Truhlar, D.G.3
-
55
-
-
33746399045
-
-
Moran, D.; Simmonett, A. C.; Leach, F. E., III; Allen, W. D.; Schleyer, P. v. R.; Schaefer, H. F., III. J. Am. Chem. Soc. 2006, 128, 9342.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 9342
-
-
Moran, D.1
Simmonett, A.C.2
Leach III, F.E.3
Allen, W.D.4
Schleyer, P.V.R.5
Schaefer III, H.F.6
-
57
-
-
0000235295
-
-
How, W.-M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319.
-
(2001)
Chem. Phys. Lett
, vol.341
, pp. 319
-
-
How, W.-M.1
Cohen, A.J.2
Handy, N.C.3
-
59
-
-
0033731344
-
-
Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 4811
-
-
Lynch, B.J.1
Fast, P.L.2
Harris, M.3
Truhlar, D.G.4
-
62
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
63
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
65
-
-
0242593713
-
-
Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 146401
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
68
-
-
0037154597
-
-
Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175.
-
(2002)
J. Chem. Phys
, vol.116
, pp. 3175
-
-
Weigend, F.1
Köhn, A.2
Hättig, C.3
-
69
-
-
22944484208
-
-
Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
-
(1995)
Chem. Phys. Lett
, vol.240
, pp. 283
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
70
-
-
0031285825
-
-
Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119.
-
(1997)
Theor. Chem. Acc
, vol.97
, pp. 119
-
-
Eichkorn, K.1
Weigend, F.2
Treutler, O.3
Ahlrichs, R.4
-
72
-
-
7544222355
-
-
Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9213
-
-
Sinha, P.1
Boesch, S.E.2
Gu, C.3
Wheeler, R.A.4
Wilson, A.K.5
-
75
-
-
31544444702
-
-
Quintal, M. M.; Karton, A.; Iron, M. A.; Boese, A.; Martin, J. M. L. 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.4
Martin, J.M.L.5
-
76
-
-
30644460263
-
-
Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 11127
-
-
Schultz, N.E.1
Zhao, Y.2
Truhlar, D.G.3
-
77
-
-
33644928756
-
-
Grimme, S.; Mück-Lichtenfeld, C.; Würthwein, E.-U.; Ehlers, A. W.; Goumans, T. P. M.; Lammertsma, K. J. Phys. Chem. A 2006, 110, 2583.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 2583
-
-
Grimme, S.1
Mück-Lichtenfeld, C.2
Würthwein, E.-U.3
Ehlers, A.W.4
Goumans, T.P.M.5
Lammertsma, K.6
-
80
-
-
0000724478
-
-
Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 106, 9639.
-
(1997)
J. Chem. Phys
, vol.106
, pp. 9639
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
81
-
-
0037069813
-
-
Woodcock, H. L.; Schaefer, H. F., III; Schreiner, P. R. J. Phys. Chem. A 2002, 106, 11923.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 11923
-
-
Woodcock, H.L.1
Schaefer III, H.F.2
Schreiner, P.R.3
-
83
-
-
33947205271
-
-
-1, which is slightly better than with SCS-MP2. For details about SCS-MP3 that seems to be beneficial for electronically more complicated cases see refs 65 and 77.
-
-1, which is slightly better than with SCS-MP2. For details about SCS-MP3 that seems to be beneficial for electronically more complicated cases see refs 65 and 77.
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