1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom127_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-764.3465792; Eh
Login required26-Aug-2024geom72_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7816892; Eh
Login required26-Aug-2024geom1_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7952507; Eh
Login required26-Aug-2024geom36_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-687.9098209; Eh
Login required26-Aug-2024geom72_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-458.5809429; Eh
Login required26-Aug-2024geom13_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4143981; Eh
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-phen-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--648.74615195; eV
thumbnail.jpeg14-Feb-2022/intermediates-electric-field Cu(711)-1x6-Clean-E-p03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--338.37155463; eV
thumbnail.jpeg1-Mar-2023/Minima_Calculations/W02O7H2_int/W02O7H2_int2 W02O7H2_int2Petrus, EnricADF; 2019Geometry optimizationPBETZP-3.00719458; Eh
thumbnail.jpeg1-Mar-2023/Minima_Calculations/W03O10H2_intlineal W03O10H2_intlinealPetrus, EnricADF; 2019Geometry optimizationPBETZP-4.28198562; Eh
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