1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jul-2024A1bTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82597482; Eh
thumbnail.jpeg4-Jul-2024A1bT-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.82597494; Eh
thumbnail.jpeg4-Jul-2024A1SGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82848950; Eh
thumbnail.jpeg4-Jul-2024A1S-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82848952; Eh
thumbnail.jpeg4-Jul-2024A1TGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82170288; Eh
thumbnail.jpeg4-Jul-2024A1T-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82170291; Eh
thumbnail.jpeg4-Jul-2024A2SGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82185973; Eh
thumbnail.jpeg4-Jul-2024A2S-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.82186006; Eh
thumbnail.jpeg4-Jul-2024A2S-isoGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.78450700; Eh
thumbnail.jpeg4-Jul-2024A2S-iso-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.78450927; Eh
thumbnail.jpeg4-Jul-2024A2TGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.85187800; Eh
thumbnail.jpeg4-Jul-2024A2T-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.85187909; Eh
thumbnail.jpeg4-Jul-2024A3TGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5519.54363053; Eh
thumbnail.jpeg4-Jul-2024A3T-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5519.54388106; Eh
thumbnail.jpeg4-Jul-2024A4García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFLANL2DZ DUMMY MIXED0.0128952; Eh
thumbnail.jpeg4-Jul-2024A4-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-4708.63970988; Eh
thumbnail.jpeg4-Jul-2024A5García-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-4821.96865500; Eh
thumbnail.jpeg4-Jul-2024A5-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-4821.96865500; Eh
thumbnail.jpeg4-Jul-2024B1SGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) LANL2DZ GENECP-3372.08548940; Eh
thumbnail.jpeg4-Jul-2024B1Sfrz-TGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureUB3LYP6-31G(D) LANL2DZ GENECP-3372.07752546; Eh
Showing results 1 to 20 of 64  next >