1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2025bensulfuron_CONF467_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52938953; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF464_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53031422; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF465_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52663496; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF468_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52922912; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF470_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52730042; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF471_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52748510; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF469_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.52945946; Eh
Login required22-May-2025/15 15_PhI_add2Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-992.8646753; Eh
thumbnail.jpeg18-Mar-2025tolpyralate_CONF928_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2001.98843230; Eh
thumbnail.jpeg27-Mar-2025bensulfuron_CONF588_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1764.53408167; Eh
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