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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-20201Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.610892; Eh
thumbnail.jpeg18-Oct-20221-buteneBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-156.1236944; Eh
thumbnail.jpeg6-Nov-201710_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-201710_NiBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg6-Nov-201711_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-201711_NiBorowski, TomaszGaussian; 09Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-201711_Ni_updateBorowski, TomaszGaussian; 09; ES64L-G09RevE.01Single point StructureONIOM; B3LYP; AMBER--2796.45501746; Eh
thumbnail.jpeg6-Nov-20171_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-20171_NiBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-20171_Ni_m1Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-20171_Ni_m5Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20201_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6070859; Eh
Login required26-Oct-20221avila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ-1185.0940145; Eh
thumbnail.jpeg27-Jul-20211a_Bisallenevila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-1185.2398541; Eh
thumbnail.jpeg23-Jun-20201BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.1867338; Eh
thumbnail.jpeg23-Jun-20202Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6171856; Eh
thumbnail.jpeg6-Nov-20172_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-20172_NiBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg5-Jul-20222a-catalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4478241; Eh
thumbnail.jpeg5-Jul-20222a-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68824498; Eh