1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Allethrin_RR_CONF41_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.7083813; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RR_CONF8_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.7096685; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF196_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.6882441; Eh
thumbnail.jpeg28-Jan-2026alt-constrF14Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1266.29863835252490; Eh
thumbnail.jpeg28-Jan-2026alt-constrF15Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1359.52340878357018; Eh
thumbnail.jpeg28-Jan-2026TSFG23Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J; def2-TZVP-1295.05185374496386; Eh
thumbnail.jpeg28-Jan-2026TSFG5Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J; def2-TZVP-1136.97410177673419; Eh
thumbnail.jpeg28-Jan-2026TSFG6Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J; def2-TZVP-1176.30300798456119; Eh
thumbnail.jpeg28-Jan-2026TSFG7Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimizationDFTdef2-tzvp(-f); def2/J; def2-TZVP-1139.15906273917562; Eh
thumbnail.jpeg29-Jun-2025Bifenthrin_cis_CONF45_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1800.4319533; Eh
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