1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-May-2024/CO3_react Au100-HIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required26-Aug-2024azido_w_B3LYP_6311Gdp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-602.9694019; Eh
Login required26-Aug-2024geom4_nox2_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-952.722712384; Eh
Login required26-Aug-2024geom23_nox_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-782.0897154; Eh
Login required26-Aug-2024geom4_nox2_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-952.7044969; Eh
Login required26-Aug-2024azido_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-832.154237882; Eh
Login required26-Aug-2024geom23_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.642028; Eh
Login required26-Aug-2024geom14_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1316726; Eh
Login required19-Mar-2026/Mo Mo36O128-34H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-
Login required19-Mar-2026/Mo Mo05O17-2H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-
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