1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Jun-2025kasugamycin_CONF91_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1390.53293248; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF26_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1639.00373916; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF22_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1638.99958042; Eh
thumbnail.jpeg27-Jun-2025kasugamycin_CONF76_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1390.53481717; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF34_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1638.99961257; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF28_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1639.00404808; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF6_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1638.99853036; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF19_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1638.99875669; Eh
thumbnail.jpeg28-Jan-2026SP_G19Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1450.92507872439546; Eh
thumbnail.jpeg28-Jan-2026SP_G14Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1266.35229721147039; Eh
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