1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_F3-flatGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1084.91920647606821; Eh
thumbnail.jpeg16-Mar-2026NBO_TSE2bGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.86999847889615; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM14b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1176.2519627; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM9_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1510.7360992; Eh
thumbnail.jpeg29-Jul-2024SP_P1bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-288.8596403; Eh
thumbnail.jpeg29-Jul-2024TSE2_SM15García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1284.02947989; Eh
thumbnail.jpeg29-Jul-2024SP_C2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.220034; Eh
thumbnail.jpeg29-Jul-2024TSB10bisoHGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1116.58542539; Eh
thumbnail.jpeg29-Jul-2024SP_CO2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-188.6492843; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_B11biso-goldfulGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1110.98471643069252; Eh
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