1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF47_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96233675; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF45_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96246871; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF86_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32249592; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF94_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32081278; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF88_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32210302; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF89_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32340233; Eh
thumbnail.jpeg18-Mar-2025pyridate_CONF97_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1856.32302588; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF39_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96511265; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF41_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96490495; Eh
thumbnail.jpeg27-Mar-2025azimsulfuron_CONF42_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1826.96500114; Eh
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