1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Mar-2026/AsW As01W00O04-1H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-1.54564774; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom18_w4_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3679.2650578; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom17_w3_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-3602.34374679; Eh
Login required26-Aug-2024pyrrole_phenyl_imine_phenyl_geom18_w4_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-3679.7600776; Eh
Login required26-Aug-2024geom40_aa_A_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6869.7963046; Eh
Login required26-Aug-2024geom3_w9_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-688.2244862; Eh
Login required26-Aug-2024geom40_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1268648; Eh
Login required26-Aug-2024geom3_w9_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-687.929331873; Eh
Login required26-Aug-2024geom3_w8_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-611.7783167; Eh
Login required26-Aug-2024geom3_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-611.4773172; Eh
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