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a up slightly to1.583(8) Ø from the originally reported 1.581(11) Ø from GED alone). See
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
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Kudin, K.N.9
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Millam, J.M.11
Iyengar, S.S.12
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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
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Nakajima, T.27
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Hratchian, H.P.34
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Komaromi, I.67
Martin, R.L.68
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more..
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21
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0038079658
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ave from this study of cyclobutene were estimated at 1.325(46) Ø and 1.571(10) Ø, but values for the individual C' - 'C bonds could not be obtained
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ave from this study of cyclobutene were estimated at 1.325(46) Ø and 1.571(10) Ø, but values for the individual C' - 'C bonds could not be obtained
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77951555083
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g conversion factors from CC-SD(T)/cc-pVTZ theory are those given in ref 8. Since such factors are not very sensitive to changes in higher level theory, we judged them to be satisfactory for our B3LYP/ccc-pVTZ work as well
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g conversion factors from CC-SD(T)/cc-pVTZ theory are those given in ref 8. Since such factors are not very sensitive to changes in higher level theory, we judged them to be satisfactory for our B3LYP/ccc-pVTZ work as well.
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24
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0003438540
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3rd ed.; Cornell University Press: Ithaca, New York,; Chapter 7
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Pauling, L.1
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