1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom6_nox_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-782.0908453; Eh
Login required26-Aug-2024geom35_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4128688; Eh
Login required26-Aug-2024geom120_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0258845; Eh
Login required26-Aug-2024geom19_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0290048; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/amides/pd/111 pd-37X1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--310.31126094; eV
thumbnail.jpeg16-Jan-2026/BM_dataset/plastics/pt PSMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1345.57274884; eV
Login required19-Mar-2026/VMo V00Mo01O04-0H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-1.74570419; Eh
Login required19-Mar-2026/W W06O20-2H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-8.67219182; Eh
Login required19-Mar-2026/W W06O22-0H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-9.67521142; Eh
Login required26-Mar-2024A2cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1213.63999928; Eh
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