1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom14_nox_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-782.0906471; Eh
Login required26-Aug-2024ethynyl_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-705.375060707; Eh
Login required26-Aug-2024geom0_aa_A_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-6872.1272694; Eh
Login required26-Aug-2024geom4_w12_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-917.247765946; Eh
Login required26-Aug-2024geom0_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1350199; Eh
Login required26-Aug-2024geom187_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9660149; Eh
Login required26-Aug-2024geom115_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4074146; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Ni/100 C3H8SMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--307.87781893; eV
thumbnail.jpeg25-Jun-2024/Intermediates/Ag/100 C2H2Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--145.89401459; eV
thumbnail.jpeg22-Apr-2024/FASnBr3/pseudo-cubic/PBE OptimizationEcheverria, Carlosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexGeometry optimizationDFT--58.15538041; eV
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