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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Nov-2022/TS-C-X-coupling TS-CI-from-1Peñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-3054.90101942; Eh
thumbnail.jpeg24-Nov-2022/TS-C-X-coupling Displacement-TS-CI-from-4-backPeñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-1618.11444848; Eh
thumbnail.jpeg24-Nov-2022/Gold-III-species-and-intermediates Opt-Freq-3ClPeñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-4940.57448259; Eh
thumbnail.jpeg24-Nov-2022/Gold-III-species-and-intermediates Opt-Freq-1Peñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-3054.96366423; Eh
thumbnail.jpeg24-Nov-2022/Coupling-products Opt-Freq-AuRf2Peñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-3032.12296223; Eh
thumbnail.jpeg24-Nov-2022/Gold-III-species-and-intermediates Opt-Freq-4Peñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-1618.11444850; Eh
thumbnail.jpeg24-Nov-2022/Gold-III-species-and-intermediates Opt-Freq-1ClPeñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDGEN-3952.48046248; Eh
thumbnail.jpeg24-Nov-2022/TS-C-X-coupling TS-CI-from-4Peñas-Defrutos, Marconi N.Gaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDGEN-1618.07123970; Eh
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