1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSB6biso_b_2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1345.24331171; Eh
thumbnail.jpeg29-Jul-2024F3-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.06374453; Eh
thumbnail.jpeg29-Jul-2024E3cisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1074.14115808; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_F2biso_bGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1084.90409107331561; Eh
thumbnail.jpeg16-Mar-2026SP_F3-flat_B3LYPD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.86469822121398; Eh
thumbnail.jpeg16-Mar-2026SP_SM3_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-347.57529139885810; Eh
thumbnail.jpeg29-Jul-2024E6bN-NONPROTODEMETGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1073.70227800; Eh
thumbnail.jpeg29-Jul-2024TSF3b-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.06130625; Eh
thumbnail.jpeg29-Jul-2024SP_E6N-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-477.4985085; Eh
thumbnail.jpeg29-Jul-2024TSD3-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.05075923; Eh
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