1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2025dithiopyr_CONF3_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2082.25009464; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB20Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1420.42113168347896; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB21Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-944.55387613959169; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB14Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-746.01459592690742; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB15Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-839.24178595627870; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB24Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1215.84411004634399; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB23Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-774.77307893609850; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB2Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1001.02536969887115; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB22Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-752.99195634981061; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB13Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-654.79846100460873; Eh
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