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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jul-20222a_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66961972; Eh
thumbnail.jpeg23-Jun-20202BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.2626408; Eh
thumbnail.jpeg5-Jul-20222b_CatalystBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2237.4515816; Eh
thumbnail.jpeg5-Jul-20222b_productBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUM06LDEF2SVP-2470.70149987; Eh
thumbnail.jpeg5-Jul-20222b_reactant_complexBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2470.68959992; Eh
thumbnail.jpeg5-Jul-20222b_TS_HATBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUM06LDEF2SVP-2470.66278445; Eh
thumbnail.jpeg15-Dec-20212g_(from_endo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.8159023; Eh
thumbnail.jpeg15-Dec-20212g_(from_exo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.8159023; Eh
thumbnail.jpeg6-Nov-20172prim_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20203Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6776097; Eh
thumbnail.jpeg6-Nov-20173_FeBorowski, TomaszGaussian; 09; ES64L-G09RevE.01Single point StructureONIOM; B3LYP; AMBER--2750.46374489; Eh
thumbnail.jpeg30-Oct-20173_NiBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20203_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6415607; Eh
thumbnail.jpeg27-Jul-20213a_productvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ-2251.9254167; Eh
thumbnail.jpeg6-Nov-20173bis_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg6-Nov-20173prim_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20204Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6859534; Eh
thumbnail.jpeg6-Nov-20174_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20204_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.7025235; Eh
thumbnail.jpeg23-Jun-20204BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6783818; Eh