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22
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0345297847
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note
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A very shallow minimum lies 1.2 kcal/mol below TS(90,180), with a structure that deviates from (0,180) by a 5° conrotatory double rotation. The ZPE-corrected barrier to conrotatory cyclization is 0.1 kcal/mol.
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23
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0345729420
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note
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3 patterns.
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24
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0004343770
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To be released
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Peslherbe, G. H.; Bolton, K.; Doubleday, C.; Hase, W. L. VENUS-MOPAC, a General Chemical Dynamics and Semiempirical Direct Dynamics Computer Program. To be released.
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VENUS-MOPAC, a General Chemical Dynamics and Semiempirical Direct Dynamics Computer Program
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Peslherbe, G.H.1
Bolton, K.2
Doubleday, C.3
Hase, W.L.4
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26
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0344434820
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note
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2-D. A set of products is also formed in which they are trans. The uniqueness of each atom guarantees an unambiguous assignment of si, sr, ar, or ai.
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