1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024P4bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-708.403544299; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_E3cGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1069.03219051145038; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM6b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1293.7763274; Eh
thumbnail.jpeg29-Jul-2024SP_preTSE10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1114.452431; Eh
thumbnail.jpeg29-Jul-2024SP_F3-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.270694; Eh
thumbnail.jpeg29-Jul-2024TSF3a-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.05828904; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM5bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1023.3187159; Eh
thumbnail.jpeg29-Jul-2024E2_SM8bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-945.938626366; Eh
thumbnail.jpeg29-Jul-2024E2_SM6bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1062.46045668; Eh
thumbnail.jpeg17-Jan-2026E3dGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1074.14776989; Eh
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