1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Acrinathrin_CONF162_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2033.59037818; Eh
thumbnail.jpeg29-Jun-2025Acrinathrin_CONF163_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2033.58630520; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB11Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-616.68301352340143; Eh
thumbnail.jpeg28-Jan-2026SP_B24Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1215.86256675154982; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB12Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-658.21987786567911; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB0Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-541.41645663278871; Eh
thumbnail.jpeg28-Jan-2026SP_B23Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-774.81877331109843; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB10Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-580.76947246758709; Eh
thumbnail.jpeg28-Jan-2026SP_B22Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-753.04271738919454; Eh
thumbnail.jpeg28-Jan-2026SP_TSAB1Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-580.77095892283842; Eh
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