1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202409-TSPrim-EthOxyASciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73622947; Eh
thumbnail.jpeg8-Nov-202410-TSPrim-EthOxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73915506; Eh
thumbnail.jpeg8-Nov-202412-TSSec-OxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73471104; Eh
thumbnail.jpeg8-Nov-202408-TSPrim-OxyBSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73304066; Eh
thumbnail.jpeg8-Nov-202411-TSSec-OxyASciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3333.73463584; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom0_w3_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3602.7919988; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom11_w3_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3603.2837505; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom0_w3_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-3602.34448124; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/group3N/au/111 au-49N2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--228.96119369; eV
thumbnail.jpeg16-Jan-2026/FG_dataset/aromatics/pt/111 pt-5601-bMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--351.14800746; eV
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