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3
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23644436653
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-
Structures were fully optimized with B3LYP/6-311 + G(3df). Single point energies were calculated using the coupled-cluster single and double excitation method with a perturbational estimate of the triple excitation [CCSD(T)] approach, 6 and the correlation-consistent valence-polarized set aug-cc-pVTZ. 7 Zero-point energy corrections (B3LYP/6-311 + G(3df)) were added to CCSD(T) energies. The 0 K total energies of the species of interest were corrected to 298 K by adding translational, rotational and vibrational contributions. All calculations were performed using Gaussian 03. 8 The absolute entropies were calculated by standard statistical-mechanistic procedures from scaled harmonic frequencies and moments of inertia relative to B3LYP/6-311 + G(3df) optimized geometries
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M. W. Wong R. Steudel Chem. Commun. 2005 3712
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(2005)
Chem. Commun.
, pp. 3712
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Wong, M.W.1
Steudel, R.2
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11
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11244282931
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Gaussian, Inc., Wallingford, CT
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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, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. 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. G. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03 (Revision B.04), Gaussian, Inc., Wallingford, CT, 2004
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(2004)
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
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.G.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
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14
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33750268560
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P. R. Armentrout, Elsevier, New York
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F. Tureček, Theory and Ion Chemistry, The Encyclopedia of Mass Spectrometry, ed., P. R. Armentrout,, Elsevier, New York, 2003, vol. 1
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(2003)
Theory and Ion Chemistry, the Encyclopedia of Mass Spectrometry, Ed.
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Tureček, F.1
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19
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33750252693
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34S (Aldrich, 99.5 mol%) was introduced through a direct insertion probe and heated in vacuo at temperatures not exceeding 400 K
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34S (Aldrich, 99.5 mol%) was introduced through a direct insertion probe and heated in vacuo at temperatures not exceeding 400 K
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-
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20
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33750271973
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B. Meyer, Interscience, New York
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J. Berkowitz, Elemental Sulfur, ed., B. Meyer,, Interscience, New York, 1965
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(1965)
Elemental Sulfur, Ed.
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Berkowitz, J.1
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24
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33750244828
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note
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+ (m/z 66)
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-
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27
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33750257868
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-1) possibly accounts for the negligible peak at m/z 48
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-1) possibly accounts for the negligible peak at m/z 48
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