1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2025pyridate_CONF483_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32080718; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF442_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.31961985; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF456_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32457640; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF450_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32082044; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF452_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32385945; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF455_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32201842; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF45_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32299448; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF47_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32319603; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF43_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96497134; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF46_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96242162; Eh
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