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Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, M.J.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
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82
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9344264061
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Jarowski, P. D.; Wodrich, M. D.; Wannere, C. S.; Schleyer, P. v. R.; Houk, K. N. J. Am. Chem. Soc. 2004, 126, 15036
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Jarowski, P.D.1
Wodrich, M.D.2
Wannere, C.S.3
Schleyer, P.V.R.4
Houk, K.N.5
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83
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77953769075
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For these bond types, "C" indicates a carbon atom obeying the octet rule by implicit bonding to other carbon atoms.
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For these bond types, "C" indicates a carbon atom obeying the octet rule by implicit bonding to other carbon atoms.
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84
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77953748701
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Heats of formation are determined by a reaction energy at a given theoretical level. Taking this energy and the known heats of formation of all reactants and products save one, the unknown heat of formation may be calculated
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Heats of formation are determined by a reaction energy at a given theoretical level. Taking this energy and the known heats of formation of all reactants and products save one, the unknown heat of formation may be calculated.
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87
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0042879754
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Heine, T.; Schleyer, P. v. R.; Corminboeuf, C.; Seifert, G.; Reviakine, R.; Weber, J. J. Phys. Chem. A 2003, 107, 6470
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(2003)
J. Phys. Chem. A
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Heine, T.1
Schleyer, P.V.R.2
Corminboeuf, C.3
Seifert, G.4
Reviakine, R.5
Weber, J.6
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88
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0942279537
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Corminboeuf, C.; Heine, T.; Seifert, G.; Schleyer, P. v. R. Phys. Chem. Chem. Phys. 2004, 6, 273
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Phys. Chem. Chem. Phys.
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Corminboeuf, C.1
Heine, T.2
Seifert, G.3
Schleyer, P.V.R.4
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89
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33644959806
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Fallah-Bagher-Shaidaei, H.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Org. Lett. 2006, 8, 863
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(2006)
Org. Lett.
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Fallah-Bagher-Shaidaei, H.1
Wannere, C.S.2
Corminboeuf, C.3
Puchta, R.4
Schleyer, P.V.R.5
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91
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0035910587
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Steiner, E.; Fowler, P. W.; Jennesskens, L. W. Angew. Chem., Int. Ed. 2001, 40, 362
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Steiner, E.1
Fowler, P.W.2
Jennesskens, L.W.3
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92
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77953780080
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The optimized bond lengths of [5]-pericyclyne (3b) closely match the experimental bond lengths of decamethyl-[5]-pericyclyne from ref 39.
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The optimized bond lengths of [5]-pericyclyne (3b) closely match the experimental bond lengths of decamethyl-[5]-pericyclyne from ref 39.
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93
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77953778204
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6 h) transition state lying 1 kcal/mol above the isoenergetic chair and boat conformers. We are unable to locate the previously reported envelope structure of 5-pericyclyne.
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6 h) transition state lying 1 kcal/mol above the isoenergetic chair and boat conformers. We are unable to locate the previously reported envelope structure of 5-pericyclyne.
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