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Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method |
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| Authors: | Goumans T P M Ehlers Andreas W Lammertsma Koop Würthwein Ernst-Ulrich Grimme Stefan |
| Institution: | Department of Organic and Inorganic Chemistry, Faculty of Sciences, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. |
| Abstract: | |
| Keywords: | ab initio calculations Cope rearrangement Diels–Alder reaction electrocyclization reaction heterocycles pericyclic reaction |
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