1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jan-2026/FG_dataset/group3S/ru/0001 ru-12S1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--445.39306261; eV
thumbnail.jpeg31-May-2024/Profiles/Pd₂-mpg-C₃N₄ EP-Pd₂-mpg-C₃N₄Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required26-Aug-2024azido2_w6_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.9034184; Eh
Login required26-Aug-2024geom23_nox2_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1487.7752998; Eh
Login required26-Aug-2024geom148_nox_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1087.8405484; Eh
Login required26-Aug-2024geom23_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3369379; Eh
Login required26-Aug-2024geom4_aa_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6868.31193087; Eh
Login required26-Aug-2024azido2_w6_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1511.47178836; Eh
Login required26-Aug-2024geom4_ae_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6745.2966516; Eh
Login required26-Aug-2024geom147_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7817295; Eh
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