1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2026SP_E12Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1178.52100434826730; Eh
thumbnail.jpeg28-Jan-2026SP_E1Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1101.07018525158514; Eh
thumbnail.jpeg27-Jun-2025kasugamycin_CONF35_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1390.52499229; Eh
thumbnail.jpeg27-Jun-2025kasugamycin_CONF36_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1390.52494282; Eh
thumbnail.jpeg28-Jan-2026SP_G11Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1137.00656830054641; Eh
thumbnail.jpeg28-Jan-2026SP_G12Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1178.53953090753657; Eh
thumbnail.jpeg28-Jan-2026SP_G10Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1101.08819842841694; Eh
thumbnail.jpeg28-Jan-2026SP_G1Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1101.08844422914513; Eh
thumbnail.jpeg28-Jan-2026SP_F8Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1137.92220332533793; Eh
thumbnail.jpeg28-Jan-2026SP_F6Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1176.33616876042515; Eh
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