1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Oct-2025/Mechanism TFAOrtuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point MinimumRM062XDEF2TZVP GEN-526.854027676; Eh
thumbnail.jpeg22-Oct-2025/Mechanism Bn·Ortuño Maqueda, Manuel AngelGaussian; 16; EM64L-G16RevC.01Single point StructureUM062XDEF2TZVP GEN-270.882234773; Eh
thumbnail.jpeg25-Nov-2025B12Br11_2-Methylbutane_Alkyl_CCKawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28813.0663904; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Cyclohexene_Alkyl_CA1Kawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28849.9493922; Eh
thumbnail.jpeg25-Nov-2025B12Br11_1-Butene_Alkyl_CA2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-28772.4949530; Eh
thumbnail.jpeg25-Nov-2025B12Br11_Phenylacetylene_Aryl_TSKawa, SebastianGaussian; 16; AS64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-28923.7256518; Eh
thumbnail.jpeg25-Nov-2025B12Br11_1-Butene_DB_TSKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-28772.4868993; Eh
thumbnail.jpeg25-Nov-2025B12I11_Benzene_CCKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3807.33362688; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RR_CONF264_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.8235008; Eh
thumbnail.jpeg29-Jun-2025Imiprothrin_RR_CONF285_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1071.822857; Eh
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