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a program written by Reinaldo Pis Diez at the National University of La Plata, Argentina
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MullPop, a program written by Reinaldo Pis Diez at the National University of La Plata, Argentina.
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MullPop
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(a) Delpech, F.; Guzei, I. A.; Jordan, R. F. Organometallics 2002, 21, 1167.
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(2002)
Organometallics
, vol.21
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Delpech, F.1
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Jordan, R.F.3
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(b) Korolev, A. V.; Delpech, F.; Dagorne, S.; Guzei, I. A.; Jordan, R. F. Organometallics 2001, 20, 3367.
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(2001)
Organometallics
, vol.20
, pp. 3367
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Korolev, A.V.1
Delpech, F.2
Dagorne, S.3
Guzei, I.A.4
Jordan, R.F.5
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The entropy contribution is expected to be similar for each case and should not influence these trends in binding strength.
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The closest H-H contact between the two isobutylene Me groups decreases from ca. 2.583 Å in 7Ph to ca. 2.499 Å in 7PhCyclo.
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The HOMO of the deformed isobutylene is raised in energy by 0.0214 au (atomic units) when compared with that of isobutylene. The HOMO of the deformed ethylene is raised in energy by 0.0180 au when compared with that of ethylene.
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