1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom51_aa_A_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6869.7969317; Eh
Login required26-Aug-2024geom0_nox2_w9_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1334.92994179; Eh
Login required26-Aug-2024geom153_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.01073; Eh
Login required26-Aug-2024geom153_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6389252; Eh
Login required26-Aug-2024geom51_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4204734; Eh
Login required26-Aug-2024geom25_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1232265; Eh
Login required19-Mar-2026/Mo Mo09O38-15H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-
Login required19-Mar-2026/Mo Mo08O35-14H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-
Login required26-Aug-2024geom0_nox2_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1334.9057747; Eh
thumbnail.jpeg6-Sep-2024/PBE/Mo Mo04O18-8HBuils, JordiADF; 2019Geometry optimizationPBETZP-8.07579407; Eh
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