1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway CO2_adsobedRabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06LDEF2TZVP-2226.26865586; Eh
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway CO+ORabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06LDEF2TZVP-2226.27574472; Eh
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway TS1aRabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06LDEF2TZVP-2226.21905556; Eh
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway TS1bRabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06LDEF2TZVP-2226.20815768; Eh
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway CHOORabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06LDEF2TZVP-2226.25192880; Eh
thumbnail.jpeg29-Jan-2026/CO2_hydrogenation_pathway COOHRabbani, S M GulamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06LDEF2TZVP-2226.27269135; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Phenylacetylene_TB_CCKawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28923.7795440; Eh
thumbnail.jpeg25-Nov-2025B12Br11_1-Butene_Alkyl_CCKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28772.4922545; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Cyclohexene_DB_CA1Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28849.9568843; Eh
Login required8-Sep-202548__f_dimethylanilinePenas, Francesc; Zoubritzky, LionelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDGENECP-590.2599996; Eh
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