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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg18-Oct-2022o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUHFAUG-CC-PVDZ-149.6422784; Eh
thumbnail.jpeg19-Oct-2022o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUHFAUG-CC-PVDZ-149.6422784; Eh
thumbnail.jpeg13-Feb-2023o2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUHFAUG-CC-PVDZ-149.6422784; Eh
thumbnail.jpeg20-Sep-2021O2Borowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVP-
thumbnail.jpeg27-Sep-2021O2m_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
thumbnail.jpeg27-Sep-2021O2m_tddftD’Amore, LorenzoADF; Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg27-Sep-2021O2mT_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
Login required3-Jan-2023odhi_m062x_6311gdp_acn_s0_minBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1325.20473245; Eh
thumbnail.jpeg19-Feb-2018ONIOM_SWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-1aWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-1bWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg19-Feb-2018ONIOM_TS-2a_HWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_1Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-53.47644936; eV
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_3Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-54.97480634; eV
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_5Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-55.02013031; eV