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1
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0242335407
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note
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The experimental atomization energies of methane and ethane and the enthalpy for homolytic dissociation of ethane into methyl radicals at 298 K were obtained using thermodynamic data from NIST Standard Reference Database Number 69, release March, 2003, http://web-book.nist.gov/chemistry. The standard enthalpies at 298 K were converted to those in the vibrationless state at 0 K by applying corresponding corrections calculated at the B3LYP/6-311+G** level.
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4
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0034699893
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(a) Hinchley, S. L.; Morrison, C. A.; Rankin, D. W. H.; Macdonald, C. L. B.; Wiacek, R. J.; Cowley, A. H.; Lappert, M. F.; Gundersen, G.; Clyburne, J. A. C.; Power, P. P. Chem. Commun. 2000, 2045.
-
(2000)
Chem. Commun.
, pp. 2045
-
-
Hinchley, S.L.1
Morrison, C.A.2
Rankin, D.W.H.3
Macdonald, C.L.B.4
Wiacek, R.J.5
Cowley, A.H.6
Lappert, M.F.7
Gundersen, G.8
Clyburne, J.A.C.9
Power, P.P.10
-
5
-
-
0035913768
-
-
(b) Hinchley, S. L.; Morrison, C. A.; Rankin, D. W. H.; Macdonald, C. L. B.; Wiacek, R. J.; Voigt, A.; Cowley, A. H.; Lappert, M. F.; Gundersen, G.; Clyburne, J. A. C.; Power, P. P. J. Am. Chem. Soc. 2001, 123, 9045.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 9045
-
-
Hinchley, S.L.1
Morrison, C.A.2
Rankin, D.W.H.3
Macdonald, C.L.B.4
Wiacek, R.J.5
Voigt, A.6
Cowley, A.H.7
Lappert, M.F.8
Gundersen, G.9
Clyburne, J.A.C.10
Power, P.P.11
-
6
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.: Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.9
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
7
-
-
0042041206
-
-
Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard W.A. III4
Skiff, W.M.5
-
8
-
-
2442617487
-
-
(a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
9
-
-
33845555195
-
-
(b) Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1982, 104, 2797.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 2797
-
-
Gordon, M.S.1
Binkley, J.S.2
Pople, J.A.3
Pietro, W.J.4
Hehre, W.J.5
-
10
-
-
0000209080
-
-
(c) Pietro, W. J.; Francl, M. M.; Hehre, W. J.: Defrees, D. J.; Pople, J. A.; Binkley, J. S. J. Am. Chem. Soc. 1982, 104, 5093.
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 5093
-
-
Pietro, W.J.1
Francl, M.M.2
Hehre, W.J.3
Defrees, D.J.4
Pople, J.A.5
Binkley, J.S.6
-
15
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 41, 785.
-
(1988)
Phys. Rev. B
, vol.41
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
17
-
-
36849115659
-
-
(a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
18
-
-
0347170005
-
-
(b) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
23
-
-
0001253036
-
-
Richter, R.; Kaiser, J.; Sieler, J.; Hartung H.; Peter, C. Acta Crystallogr., Sect. B 1977, 33, 1887.
-
(1977)
Acta Crystallogr., Sect. B
, vol.33
, pp. 1887
-
-
Richter, R.1
Kaiser, J.2
Sieler, J.3
Hartung, H.4
Peter, C.5
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