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Gaussian, Inc.: Pittsburgh, PA, 1998. Additional technical details about the calculations are obtainable from the Gaussian98 program manual.
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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, L; 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.5; Gaussian, Inc.: Pittsburgh, PA, 1998. Additional technical details about the calculations are obtainable from the Gaussian98 program manual.
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Gaussian 98, Revision A.5
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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 Jr., J.A.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, L.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..
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9
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33645956912
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The ADF program is obtainable from: Scientific Computing and Modelling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands.
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The ADF program is obtainable from: Scientific Computing and Modelling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands.
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10
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0001272024
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Smith, K.M.5
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13
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0033523691
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For another example of the importance of seemingly innocent substituents for porphyrin-type systems, see: Vogel, E.; Scholz, P.; Demuth, R.; Erben, C.; Bröring, M.; Schmickler, H.; Lex, J.; Hohlneicher, G.; Bremm, D.; Wu, Y.-D. Angew. Chem., Int. Ed. Engl. 1999, 38, 2919.
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Vogel, E.1
Scholz, P.2
Demuth, R.3
Erben, C.4
Bröring, M.5
Schmickler, H.6
Lex, J.7
Hohlneicher, G.8
Bremm, D.9
Wu, Y.-D.10
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Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79.
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Ghosh, A.1
Wondimagegn, T.2
Gonzalez, E.3
Halvorsen, I.4
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