1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024SP_TSA3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3697536; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM8García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-946.0716142; Eh
thumbnail.jpeg29-Jul-2024Int2_SM8_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1177.00009278; Eh
thumbnail.jpeg29-Jul-2024SP_SM1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-376.7202957; Eh
thumbnail.jpeg29-Jul-2024SP_B2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4394949; Eh
thumbnail.jpeg29-Jul-2024P3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-519.839545417; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_E3-flatGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1069.00969214536849; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM6_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1293.7675627; Eh
thumbnail.jpeg29-Jul-2024SP_TSE3b-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3086576; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1053.4439577; Eh
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