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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021Na2-I1Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3414.59733711; Eh
thumbnail.jpeg19-Mar-2021Na2-RMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2686.37109068; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_with_diisopropyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-831.820620656; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_with_tertbutyl-methylphenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Single point StructureRM066-31+G**-910.376263463; Eh
thumbnail.jpeg18-Mar-2019Fe_(PNP)Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1605.65355412; Eh
thumbnail.jpeg18-Mar-2019Direct_eq_proton_transferArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-402.047902201; Eh
thumbnail.jpeg18-Mar-2019Direct_ax_proton_transferArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-402.048355060; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_eq_with_Methyl_formanilideArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-842.085289019; Eh
thumbnail.jpeg18-Mar-2019Protonation_ax_with_formanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-802.804636767; Eh
thumbnail.jpeg18-Mar-2019DiphenylamideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-631.568673208; Eh
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