-
4
-
-
0029633129
-
-
(b) Bally, T.; Truttmann, L.; Dai, S.; Williams, F. J. Am. Chem. Soc. 1995, 117, 7916.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 7916
-
-
Bally, T.1
Truttmann, L.2
Dai, S.3
Williams, F.4
-
5
-
-
0029633130
-
-
Bally, T.; Truttmann, L.; Wang, J. T.; Williams, F. J. Am. Chem. Soc. 1995, 117, 7923.
-
(1995)
Am. Chem. Soc.
, vol.117
, pp. 7923
-
-
Bally, T.1
Truttmann, L.2
Wang, J.T.3
Williams, F.J.4
-
7
-
-
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
-
8
-
-
33745181247
-
-
See for example: (a) Holthausen, M. C.; Heinemann, C; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 19950, 102, 4931.
-
(1995)
Chem. Phys.
, vol.102
, pp. 4931
-
-
Holthausen, M.C.1
Heinemann, C.2
Cornehl, H.H.3
Koch, W.4
Schwarz, H.J.5
-
9
-
-
4243809874
-
-
(b) Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 236, 194.
-
(1995)
Chem. Phys. Lett.
, vol.236
, pp. 194
-
-
Heinemann, C.1
Wesendrup, R.2
Schwarz, H.3
-
10
-
-
0141467270
-
-
Schwarz, J.; Heinemann, C.; Schröder, D.; Schwarz, H.; Hrusák, J. Helv. Chim. Acta 1996, 79, 1.
-
(1996)
Helv. Chim. Acta
, vol.79
, pp. 1
-
-
Schwarz, J.1
Heinemann, C.2
Schröder, D.3
Schwarz, H.4
Hrusák, J.5
-
11
-
-
0006452986
-
-
Kudo, H.; Hashimoto, M.; Yokoyama, K.; Wu, C. H.; Dorigo, A. E.; Bickelhaupt, F. M.; Schleyer, P. v. R. J. Phys. Chem. 1995, 99, 6477.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 6477
-
-
Kudo, H.1
Hashimoto, M.2
Yokoyama, K.3
Wu, C.H.4
Dorigo, A.E.5
Bickelhaupt, F.M.6
Scheyer, P.V.R.7
-
12
-
-
0029989970
-
-
(e) Matzinger, S.; Bally, T.; Patterson, E. V.; McMahon, R. J. J. Am. Chem. Soc. 1996, 118, 1535.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 1535
-
-
Matzinger, S.1
Bally, T.2
Patterson, E.V.3
McMahon, R.J.4
-
13
-
-
0029874825
-
-
(f) Schleyer, P. v. R.; Jiao, H.; Sulzbach, H. M.; Schaefer, H. F., III; J. Am. Chem. Soc. 1996, 118, 2093.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 2093
-
-
Scheyer, P.V.R.1
Jiao, H.2
Sulzbach, H.M.3
Schaefer III, H.F.4
-
14
-
-
33748538747
-
-
(g) Jensen, G. M.; Goodin, D. B.; Bunte, S. W. J. Phys. Chem. 1996, 100, 954.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 954
-
-
Jensen, G.M.1
Goodin, D.B.2
Bunte, S.W.3
-
16
-
-
33748501708
-
-
Liu, R.; Tate, D. R.; Clark, J. A.; Moody, P. R.; Van Buren, A. S.; Krauser, J. A. J. Phys. Chem. 1996, 100, 3430
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3430
-
-
Liu, R.1
Tate, D.R.2
Clark, J.A.3
Moody, P.R.4
Van Buren, A.S.5
Krauser, J.A.6
-
19
-
-
84985545854
-
-
Köppel, H.; Cederbaum, L. S.; Domcke, W.; Shaik, S. S. Angew. Chem., Int. Ed. Engl. 1983, 22, 210.
-
(1983)
Angew. Chem., Int. Ed. Engl.
, vol.22
, pp. 210
-
-
Köppel, H.1
Cederbaum, L.S.2
Domcke, W.3
Shaik, S.S.4
-
21
-
-
33845555879
-
-
(a) Iwasaki, M.; Toriyama, K.; Nunome, K. J. Am. Chem. Soc. 1981, 103, 3591.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 3591
-
-
Iwasaki, M.1
Toriyama, K.2
Nunome, K.3
-
23
-
-
0347025246
-
-
Toriyama, K.; Nunome, K.; Iwasaki, M. J. Chem. Phys. 1982, 77, 5891.
-
(1982)
Chem. Phys.
, vol.77
, pp. 5891
-
-
Toriyama, K.1
Nunome, K.2
Iwasaki, M.J.3
-
25
-
-
0000275117
-
-
Lunell, S.; Feller, D.; Davidson, E. R. Theor. Chim. Acta 1990, 77, 111.
-
(1990)
Theor. Chim. Acta
, vol.77
, pp. 111
-
-
Lunell, S.1
Feller, D.2
Davidson, E.R.3
-
27
-
-
0000148905
-
-
(b) Toriyama, K.; Okazaki, M.; Nunome, K. J. Chem. Phys. 1991, 95, 3955.
-
(1991)
Chem. Phys.
, vol.95
, pp. 3955
-
-
Toriyama, K.1
Okazaki, M.2
Nunome, K.J.3
-
28
-
-
85088544906
-
-
note
-
2ν. propane cation radical took 3 and 21 days, respectively, on a single-user SGI Power Challenge R8000 workstation with 256 MB of RAM and ample disk space. In comparison, corresponding B3LYP/6-311G(d,p) computations only took a total of 11 h for both jobs on a 96 MB dual-user R6000 workstation!
-
-
-
-
30
-
-
0344181689
-
-
(a) Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1993, 99, 9756.
-
(1993)
Chem. Phys.
, vol.99
, pp. 9756
-
-
Eriksson, L.A.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.J.4
-
31
-
-
84987072543
-
-
(b) Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Int. J. Quant. Chem. 1994, 52, 879.
-
(1994)
Int. J. Quant. Chem.
, vol.52
, pp. 879
-
-
Eriksson, L.A.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
32
-
-
0042141989
-
-
Huang, M. B.; Suter, H. U.; Engels, B.; Peyerimhoff, S. D.; Lunell, S. J. Phys. Chem. 1995, 99, 9724.
-
(1995)
Phys. Chem.
, vol.99
, pp. 9724
-
-
Huang, M.B.1
Suter, H.U.2
Engels, B.3
Peyerimhoff, S.D.4
Lunell, S.J.5
-
34
-
-
0000215083
-
-
(a) Montgomery, J. A., Jr.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1994, 101, 5900.
-
(1994)
Chem. Phys.
, vol.101
, pp. 5900
-
-
Montgomery Jr., J.A.1
Ochterski, J.W.2
Petersson, G.A.J.3
-
35
-
-
0038269037
-
-
(b) Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 2598
-
-
Ochterski, J.W.1
Petersson, G.A.2
Montgomery Jr., J.A.3
-
36
-
-
1142296589
-
-
Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995, 117, 11299.
-
(1995)
Am. Chem. Soc.
, vol.117
, pp. 11299
-
-
Ochterski, J.W.1
Petersson, G.A.2
Wiberg, K.B.J.3
-
37
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision C.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
38
-
-
0000160263
-
-
For general discussions of this technique
-
(a) Chipman, D. M. J. Chem. Phys. 1983, 78, 3112. For general discussions of this technique, see:
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 3112
-
-
Chipman, D.M.1
-
40
-
-
0003120398
-
-
Langhoff, S. R., Ed.; Kluwer Academic: Dordrecht, The Netherlands
-
Chipman, D. M. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Langhoff, S. R., Ed.; Kluwer Academic: Dordrecht, The Netherlands, 1995; pp 109-138.
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 109-138
-
-
Chipman, D.M.1
-
41
-
-
85019709317
-
Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers
-
For a general discussion of the choice of basis sets, see: Feller, D.; Davidson, E. R. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions. In Reviews Compututational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: 1990, 1, p 1.
-
(1990)
Reviews Compututational Chemistry
, vol.1
-
-
Feller, D.1
Davidson, E.R.2
-
42
-
-
0001417614
-
-
Eriksson, L. A.; Lunell, S.; Boyd, R. J. J. Am. Chem. Soc. 1993, 113, 6896.
-
(1993)
J. Am. Chem. Soc.
, vol.113
, pp. 6896
-
-
Eriksson, L.A.1
Lunell, S.2
Boyd, R.J.3
-
47
-
-
33751158074
-
-
Successful applications of the B3LYP method for the prediction of ESR parameters with flexible basis sets that include extra, very tight s-functions are published; see, for example, ref 13c and (a) Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1994, 98, 8648.
-
(1994)
J. Chem. Phys.
, vol.98
, pp. 8648
-
-
Adamo, C.1
Barone, V.2
Fortunelli, A.3
-
48
-
-
33744684547
-
-
(b) Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1995, 102, 384. It should be pointed out, however, that the B3LYP/6-311G(d,p)-computed hyperfine coupling constants for methyl radical [a(C) = 26.0 G; a(H) = -23.0 G] are in excellent agreement with the benchmark experimental data cited in these papers [a(C) = 27.0 G; a(H) = -23.0 G].
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 384
-
-
Adamo, C.1
Barone, V.2
Fortunelli, A.3
-
52
-
-
33751377310
-
-
Publication report NSRDS-NBS 71; National Bureau of Standards, Department of Commerce: Washington DC, 20234; Library of Congress Catalog Card Number 82-2095.
-
Levin, R. D.; Lias, S. G. Ionization Potential and Appearance Potential Measurements 1971-1981; Publication report NSRDS-NBS 71; National Bureau of Standards, Department of Commerce: Washington DC, 20234; Library of Congress Catalog Card Number 82-2095.
-
Ionization Potential and Appearance Potential Measurements 1971-1981
-
-
Levin, R.D.1
Lias, S.G.2
-
53
-
-
0006362796
-
-
Richartz, A.; Buenker, R. J.; Bruna, P. J.; Peyerimhoff, S. Mol. Phys. 1977, 33, 1345.
-
(1977)
Mol. Phys.
, vol.33
, pp. 1345
-
-
Richartz, A.1
Buenker, R.J.2
Bruna, P.J.3
Peyerimhoff, S.4
-
54
-
-
33751381019
-
-
note
-
g.
-
-
-
-
56
-
-
0000897614
-
-
(b) Krusic, P. J.; Meaken, P.; Jesson, J. P. J. Phys. Chem. 1971, 75, 3438.
-
(1971)
J. Phys. Chem.
, vol.75
, pp. 3438
-
-
Krusic, P.J.1
Meaken, P.2
Jesson, J.P.3
-
57
-
-
0001060323
-
-
Nelsen, S. F.; Frigo, T. B.; Kim, Y. J. Am. Chem. Soc. 1989, 111, 5387.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 5387
-
-
Nelsen, S.F.1
Frigo, T.B.2
Kim, Y.3
-
58
-
-
0028793935
-
-
Barone, V.; Adamo, C.; Grand, A.; Brunel, Y.; Fontecave, M.; Subra, R. J. Am. Chem. Soc. 1995, 117, 1083.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1083
-
-
Barone, V.1
Adamo, C.2
Grand, A.3
Brunel, Y.4
Fontecave, M.5
Subra, R.6
-
59
-
-
0000231344
-
-
(e) Barone, V.; Adamo, C.; Grand, A.; Subra, R. Chem. Phys. Lett. 1995, 242, 351.
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 351
-
-
Barone, V.1
Adamo, C.2
Grand, A.3
Subra, R.4
-
60
-
-
33751378071
-
-
Lias, S. G., Liebman, J. F., Levin, R. D., Kafafi, S. A., Eds.; National Institute of Standards and Technology; Gaithersburg, MD 20899; version 2.02 by Stein, S. E., 1994.
-
IST Standard Reference Database 25: Structures and Properties; Lias, S. G., Liebman, J. F., Levin, R. D., Kafafi, S. A., Eds.; National Institute of Standards and Technology; Gaithersburg, MD 20899; version 2.02 by Stein, S. E., 1994.
-
Standard Reference Database 25: Structures and Properties
-
-
-
61
-
-
0041672396
-
-
Richartz, A.; Buenker, R. J.; Peyerimhoff, S. D. Chem. Phys. 1978, 31, 187.
-
(1978)
Chem. Phys.
, vol.31
, pp. 187
-
-
Richartz, A.1
Buenker, R.J.2
Peyerimhoff, S.D.3
-
62
-
-
85088543201
-
-
note
-
32b,c
-
-
-
-
64
-
-
12044249154
-
-
(b) Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10734
-
-
Fiedler, A.1
Schröder, D.2
Shaik, S.3
Schwarz, H.4
-
65
-
-
84987350931
-
-
Shaik, S.; Danovich, D.; Fiedler, A.; Schröder, D.; Schwarz, H. Helv: Chem. Acta 1995, 78, 1393.
-
(1995)
Helv: Chem. Acta
, vol.78
, pp. 1393
-
-
Shaik, S.1
Danovich, D.2
Fiedler, A.3
Schröder, D.4
Schwarz, H.5
-
66
-
-
0042549052
-
-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
The pictures in 1 contain the unpaired electron only in the C-C bond. However, as shown by NBO analysis (Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0 Program; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1996), each left/right structure contains contributions from both the C-C and the in-plane C-H bonds. The symmetry arguments as well as the essential features contained in Figure 4 are not affected by use of the simplified pictures.
-
(1996)
NBO 4.0 Program
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Weinhold, F.5
-
67
-
-
0000095567
-
-
Bertran, J., Csizmadia, I., Eds.; NATO ASI Series Vol. C267, Kluwer Academic: Dordrecht
-
1 (eq 1a). See: Shaik, S. In New Concepts for Understanding Organic Reactions; Bertran, J., Csizmadia, I., Eds.; NATO ASI Series Vol. C267, Kluwer Academic: Dordrecht, 1989; p 165.
-
(1989)
New Concepts for Understanding Organic Reactions
, pp. 165
-
-
Shaik, S.1
-
68
-
-
85088545397
-
-
note
-
2 rocking motion.
-
-
-
-
69
-
-
77956729393
-
-
See, for example, (a) Shaik, S.; Hiberty, P. C. Adv. Quant. Chem. 1995, 26, 99.
-
(1995)
Adv. Quant. Chem.
, vol.26
, pp. 99
-
-
Shaik, S.1
Hiberty, P.C.2
-
71
-
-
33751361208
-
-
Matsuura, K.; Nunome, K.; Toriyama, K.; Iwasaki, M. J. Phys. Chem. 1989, 93, 149.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 149
-
-
Matsuura, K.1
Nunome, K.2
Toriyama, K.3
Iwasaki, M.4
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