1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Jun-2024/Intermediates/Pt/111 C2O2Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg25-Jun-2024/Intermediates/Ni/111 HNMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Ir/111 2511-2412Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg7-Mar-2024SP_A3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD LANL2DZ GENECP-1113.3381364; Eh
thumbnail.jpeg7-Mar-2024SP_A2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD LANL2DZ GENECP-1113.3466595; Eh
Login required26-Mar-2024SP_L3TSA3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-2482.5963984; Eh
Login required26-Mar-2024SP_SM1-HGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-308.8882692; Eh
Login required26-Mar-2024SP_SM2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-617.0397387; Eh
Login required26-Mar-2024SP_SM1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-308.4879971; Eh
thumbnail.jpeg27-Mar-2023B-Int3dEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2588.12777707; Eh
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