1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Nov-202448-TpF27_Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-4802.40648299; Eh
Login required26-Aug-2024w_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-76.4148633544; Eh
Login required26-Aug-2024w_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-76.4647064; Eh
Login required26-Aug-2024w_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-76.4640714; Eh
thumbnail.jpeg23-Jul-2025/TiO2(110)/CxHyS/Propane-2-thione/top_M5c config_1Van Hout, Thomasvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--1134.65404313; eV
Login required20-Jun-2025/Mn_proj/Surfaces/112/phonopy/disp_054 disp_054Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--1043.61309135; eV
Login required26-Aug-2024pyrrole_phenyl_nox_HLT_b3lyp_gd3bj_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-2398.9831028; Eh
Login required26-Aug-2024pyrrole_phenyl_nox_HLT_6311Gdp_m062xGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X6-311G(D,P)-2397.7455125; Eh
Login required26-Aug-2024pyrrole_phenyl_nox_HLT_b3lyp_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-2398.6351448; Eh
thumbnail.jpeg8-Nov-202428-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_Int-ISciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1308.31185437; Eh
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