1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Sep-2024/M06L/Nb Nb01O03-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg23-Jul-2025/Ti(0001)/Imines/N-methylmethanimine config_1Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--406.96411744; eV
Login required26-Aug-2024geom88_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0187752; Eh
Login required26-Aug-2024geom88_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3387249; Eh
Login required26-Aug-2024geom88_nox_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1087.8434827; Eh
Login required26-Aug-2024geom88_nox_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-782.0796217; Eh
Login required26-Aug-2024geom88_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6422024; Eh
Login required26-Aug-2024geom88_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4177698; Eh
Login required26-Aug-2024geom87_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7886826; Eh
Login required26-Aug-2024geom87_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.024926; Eh
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