1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2026TSAB19Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-930.52441586975544; Eh
thumbnail.jpeg28-Jan-2026TSAB20Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-1420.37658670538030; Eh
thumbnail.jpeg28-Jan-2026TSAB17Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-770.58545822449059; Eh
thumbnail.jpeg28-Jan-2026TSAB15Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-839.21488887124804; Eh
thumbnail.jpeg28-Jan-2026TSAB16Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-691.92478609046623; Eh
thumbnail.jpeg28-Jan-2026TSAB2Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-1001.00259104690372; Eh
thumbnail.jpeg28-Jan-2026TSAB18Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization TSDFTdef2-tzvp(-f); def2/J-675.47494045439475; Eh
thumbnail.jpeg28-Jan-2026SP_constrB8Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-617.63485917323283; Eh
thumbnail.jpeg28-Jan-2026SP_constrB7Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-618.90327988806257; Eh
thumbnail.jpeg28-Jan-2026constrB4Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimizationDFTdef2-tzvp(-f); def2/J-878.62043801227878; Eh
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