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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement P_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement SWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement S_ab_acetic_a+acetateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement S_ab_ascorbic_a+ascorbateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement S_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-1Wojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-1_ab_acetic_a+acetateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-1_ab_ascorbic_a+ascorbateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-1_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-2Wojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-2_ab_acetic_a+acetateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-2_ab_ascorbic_a+ascorbateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement TS-2_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg24-Jun-2020o-E-TS4Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2443926; Eh
thumbnail.jpeg24-Jun-2020o-Enol-1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3623787; Eh
thumbnail.jpeg24-Jun-2020o-Enol-2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2692215; Eh
thumbnail.jpeg24-Jun-2020o-H-TS3Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3343294; Eh
thumbnail.jpeg25-Jun-2020o-HemiacetalSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3729546; Eh
thumbnail.jpeg20-Sep-2021O2Borowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVP-
thumbnail.jpeg18-Oct-2022o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUHFAUG-CC-PVDZ-149.6422784; Eh