1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024partialdiimine_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-2340.6643694; Eh
Login required26-Aug-2024partialdiimine_nox_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2664.8117965; Eh
Login required26-Aug-2024partialdiimine_ACN_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2473.9948314; Eh
Login required26-Aug-2024partialdiimine_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2341.1549187; Eh
Login required26-Mar-2024SP_L2TSA4isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-2181.2488639; Eh
Login required26-Aug-2024geom9_w3_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-3602.3670793; Eh
Login required26-Aug-2024geom9_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-3678.8088791; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Ag/110 C4H8O2_1Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--263.73330794; eV
Login required26-Aug-2024geom9_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7904321; Eh
Login required26-Aug-2024geom9_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-458.5891091; Eh
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