1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2025thiazopyr_CONF41_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1777.51411807; Eh
thumbnail.jpeg19-Mar-2025thiazopyr_CONF8_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1777.51542995; Eh
thumbnail.jpeg19-Mar-2025thiazopyr_CONF53_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1777.51507435; Eh
thumbnail.jpeg19-Mar-2025trifluralin_CONF5_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66160943; Eh
thumbnail.jpeg19-Mar-2025trifluralin_CONF4_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66349131; Eh
thumbnail.jpeg19-Mar-2025trifluralin_CONF3_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66200063; Eh
thumbnail.jpeg19-Mar-2025thiazopyr_CONF9_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1777.51499910; Eh
thumbnail.jpeg19-Mar-2025trifluralin_CONF1_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66125374; Eh
thumbnail.jpeg28-Jan-2026SP_constrB19Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-930.57058681545197; Eh
thumbnail.jpeg28-Jan-2026SP_constrB14Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-746.02949500844841; Eh
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