1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2026SP_G17Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1290.93008623258993; Eh
thumbnail.jpeg28-Jan-2026SP_G15Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1359.57221757652201; Eh
thumbnail.jpeg28-Jan-2026SP_G16Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1212.27413358506783; Eh
thumbnail.jpeg28-Jan-2026SP_G2Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1521.35019642514749; Eh
thumbnail.jpeg28-Jan-2026SP_G13Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1175.12997408259776; Eh
thumbnail.jpeg28-Jan-2026SP_G18Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1195.81126529467610; Eh
thumbnail.jpeg29-Jun-2025Acrinathrin_CONF251_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2033.59089651; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF20Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1940.72782917302106; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF21Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1464.85660639256616; Eh
thumbnail.jpeg28-Jan-2026SP_TSEF2Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1521.30924174013671; Eh
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