1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF42_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09395346; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF39_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09087741; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF21_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09139443; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF20_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09424253; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF22_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09150929; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF2_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1639.09311673; Eh
thumbnail.jpeg28-Jan-2026SP_G24Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1736.17997287960475; Eh
thumbnail.jpeg28-Jan-2026SP_G4Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1398.95947431634477; Eh
thumbnail.jpeg28-Jan-2026SP_G3Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1398.95945644136668; Eh
thumbnail.jpeg28-Jan-2026SP_G5Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1137.00716151865504; Eh
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