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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.jpeg10-Apr-2024/1_1 es_opt148_w_bMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-4924.23635760; Eh
thumbnail.jpeg10-Apr-2024/1_1 explsolv_opt_w_alMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-5141.97216357; Eh
thumbnail.jpeg10-Apr-2024/1_1 explsolv_opt_w_bMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-4924.23781123; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_es_opt148_w_b_1_inpMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-4924.34966579; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_explsolv_opt_w_alMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-5142.01056659; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_explsolv_opt_w_bMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-4924.34553978; 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
thumbnail.jpeg26-Oct-20221avila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ-1185.0940145; Eh
thumbnail.jpeg27-Feb-20241adiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ-1160.79568426; Eh