1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2025tolpyralate_CONF880_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2001.98354993; Eh
thumbnail.jpeg18-Mar-2025tolpyralate_CONF811_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2001.98364148; Eh
thumbnail.jpeg18-Mar-2025tolpyralate_CONF892_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2001.98449662; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF523_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53105303; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF533_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52808146; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF524_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53094108; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF526_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53089785; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF578_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53101743; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF585_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52815847; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF581_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52777590; Eh
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