1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom22_nox2_w10_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1411.37272181; Eh
Login required26-Aug-2024geom48_nox2_w7_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1182.4605769; Eh
Login required26-Aug-2024geom22_ee_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6616.235814; Eh
Login required26-Aug-2024geom22_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3473736; Eh
Login required26-Aug-2024geom48_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0254102; Eh
Login required26-Aug-2024geom48_nox2_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1105.578513; Eh
Login required26-Aug-2024geom140_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7822321; Eh
Login required26-Aug-2024geom22_eeGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6614.7048959; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W12O42-0HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2222-1211+1011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
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