1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jun-2025hymexazole_CONF2_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-360.05504329; Eh
thumbnail.jpeg28-Jun-2025hymexazole_CONF1_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-360.05644022; Eh
thumbnail.jpeg28-Jan-2026SP_constrF19Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1450.90191336238036; Eh
thumbnail.jpeg28-Jan-2026SP_constrF15Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1359.55544129728764; Eh
thumbnail.jpeg28-Jan-2026SP_constrF14Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1266.33237580713194; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF177_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.7118517; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF186_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.7121247; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF200_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.690163; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF69_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.6901305; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF58_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-965.6907455; Eh
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