1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2025pyridate_CONF388_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33180276; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF373_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33290170; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF383_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32874039; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF376_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33278692; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF39_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33384497; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF4_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33477718; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF507_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32987081; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF528_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33103619; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF529_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33338851; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF551_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.33409786; Eh
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