1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2026SP_G0Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1061.73674007689283; Eh
thumbnail.jpeg28-Jan-2026SP_F7Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1139.18721649677605; Eh
thumbnail.jpeg27-Jun-2025streptomycin_CONF315_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2110.49761740; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF19Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1450.88254994612953; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF17Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1290.88927427139606; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF16Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1212.23378721001200; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF18Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1195.77156177332949; Eh
thumbnail.jpeg28-Jun-2025oxolinic-acid_CONF1_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-932.7931971; Eh
thumbnail.jpeg28-Jun-2025oxolinic-acid_CONF1_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-932.8106054; Eh
thumbnail.jpeg28-Jun-2025hymexazole_CONF1_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-360.15553013; Eh
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