1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Nov-2025B12Br11_Toluene_Alkyl_CA2Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28886.8923203; Eh
thumbnail.jpeg25-Nov-2025B12I11_Toluene_Aryl_CA2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3846.66355234; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Cyclohexene_DB_TSKawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-28849.9486884; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Toluene_Alkyl_TSKawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-28886.8564725; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RS_CONF2_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.8506784; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RS_CONF43_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.8230008; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RS_CONF57_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.8229999; Eh
thumbnail.jpeg25-Nov-2025B12Br11_2-Methylbutane_Alkyl_CA1Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28813.0638838; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Phenylacetylene_Aryl_CA2Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28923.7372587; Eh
thumbnail.jpeg25-Nov-2025B12I11_Toluene_Alkyl_CA1Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3846.66263199; Eh
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