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22
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-
34248652316
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In ref. 3 the antiaromaticity of CBD is characterized by a quantity called extrinsic antiaromaticity E(ean)CBD, which differs from ASE(CBD) only by the sign
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In ref. 3 the antiaromaticity of CBD is characterized by a quantity called extrinsic antiaromaticity E(ean)CBD, which differs from ASE(CBD) only by the sign
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-
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23
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84873055189
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-
Wiley, New York
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W. J. Hehre, L. Radom, P. v. R. Schleyer and J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986
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(1986)
Ab Initio Molecular Orbital Theory
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-
Hehre, W.J.1
Radom, L.2
Schleyer, V.P.R.3
Pople, J.A.4
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29
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34248634221
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An explicit example for the dominance of unbalanced terms is shown in Table 3 of ref. 14
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An explicit example for the dominance of unbalanced terms is shown in Table 3 of ref. 14
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32
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0141704726
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Gaussian, Inc., Pittsburgh PA
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, 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, 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 and J. A. Pople, GAUSSIAN 03 (Revision B.04), Gaussian, Inc., Pittsburgh PA, 2003
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(2003)
GAUSSIAN 03 (Revision B.04)
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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
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.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..
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33
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0003392598
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Lund University, Sweden
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K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlstrôm, R. Lindh, P.-Ä. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schutz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn and P.-O. Widmark, MOLCAS Version 4, Lund University, Sweden, 1997
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(1997)
MOLCAS Version 4
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-
Andersson, K.1
Blomberg, M.R.A.2
Fülscher, M.P.3
Karlstrôm, G.4
Lindh, R.5
Malmqvist, P.-Ä.6
Neogrády, P.7
Olsen, J.8
Roos, B.O.9
Sadlej, A.J.10
Schutz, M.11
Seijo, L.12
Serrano-Andrés, L.13
Siegbahn, P.E.M.14
Widmark, P.-O.15
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34
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34248658184
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33 The ROHF-EOM-SF-CCSD energy found for the latter geometry was -154.44 254 a.u. Ref. 33 provides extensive references on earlier high quality calculations on CBD
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33 The ROHF-EOM-SF-CCSD energy found for the latter geometry was -154.44 254 a.u. Ref. 33 provides extensive references on earlier high quality calculations on CBD
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48
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34248659577
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w1 and w2 describe stabilizations and are therefore inherently negative
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w1 and w2 describe stabilizations and are therefore inherently negative
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