1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Nov-2025B12Br11_2-Methylbutane_Ctert_CA1Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28813.0355787; Eh
thumbnail.jpeg25-Nov-2025B12Br11_1-Butene_Alkyl_CA1Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28772.4919311; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Cyclohexene_DB_CA2Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28849.9585117; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Benzene_CA2Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28847.5532080; Eh
Login required8-Sep-2025104__h_dibenzofuranPenas, Francesc; Zoubritzky, LionelGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XDGENECP-696.668724354; Eh
Login required8-Sep-202582__h_biphenylenePenas, Francesc; Zoubritzky, LionelGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XDGENECP-621.372204588; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RR_CONF273_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.846698; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RR_CONF217_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.8472837; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RS_CONF1_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.822232; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Cyclohexene_Allyl_CA2Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28849.9521738; Eh
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