1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2025chlorimuron_methyl_CONF73_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-2109.55675127; Eh
Login required22-May-2025/24 24_OMe_add2Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-1620.2004053; Eh
Login required22-May-2025/24 24_OMe_add1Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-1620.183418; Eh
Login required22-May-2025/24 24_OMe_TSFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XDDEF2SVP DEF2TZVPP-1620.1624565; Eh
thumbnail.jpeg18-Mar-2025tembotrione_CONF43_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2266.87608618; Eh
thumbnail.jpeg18-Mar-2025tembotrione_CONF40_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2266.87564470; Eh
thumbnail.jpeg27-Mar-2025chlorimuron_methyl_CONF44_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-2109.55871307; Eh
thumbnail.jpeg27-Mar-2025chlorimuron_methyl_CONF49_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-2109.55871178; Eh
thumbnail.jpeg27-Mar-2025chlorimuron_methyl_CONF58_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-2109.55961865; Eh
thumbnail.jpeg27-Mar-2025chlorimuron_methyl_CONF56_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-2109.55951019; Eh
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