1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom81_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0199617; Eh
Login required26-Aug-2024geom81_nox2_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1258.4538558; Eh
Login required26-Aug-2024geom81_nox3_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1429.0653847; Eh
Login required26-Aug-2024geom81_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3350811; Eh
thumbnail.jpeg6-Sep-2024/M06L/Mo Mo09O38-19HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/M06L/Mo Mo36O128_33HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg6-Sep-2024/M06L/Mo Mo18O65-18HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom81_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.420445; Eh
Login required26-Aug-2024geom80_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0270455; Eh
thumbnail.jpeg20-Feb-2024/MASnX3/MASnI3/Orthorhombic PBEsol-SOC-HSE06Echeverria, Carlosvasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complexN/ADFT--247.94552275; eV
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