1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024ethynyl_w4_HLT_B3LYP_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-705.5795954; Eh
Login required26-Aug-2024ethynyl_w4_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-705.6197785; Eh
Login required26-Aug-2024geom24_nox2_w10_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1411.8921045; Eh
Login required26-Aug-2024geom4_w10_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-764.6931665; Eh
Login required26-Aug-2024geom14_nox_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1164.2836649; Eh
Login required26-Aug-2024geom4_w12_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-917.6789827; Eh
Login required26-Aug-2024geom4_w10_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-764.367531306; Eh
thumbnail.jpeg6-Sep-2024/M06L/V V04O13-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom4_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7899659; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Cd/0001 2121-1111+1011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
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