1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2025trifluralin_CONF6_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66356314; Eh
thumbnail.jpeg19-Mar-2025trifluralin_CONF7_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1269.66205562; Eh
thumbnail.jpeg28-Jan-2026SP_constrB24Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1215.85969789863520; Eh
thumbnail.jpeg28-Jan-2026SP_constrB22Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-753.04275747396355; Eh
thumbnail.jpeg28-Jan-2026SP_constrB23Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-774.81874343976551; Eh
thumbnail.jpeg28-Jan-2026SP_constrB13Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-654.81803253187172; Eh
thumbnail.jpeg28-Jan-2026SP_constrB4Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-878.64735791853275; Eh
thumbnail.jpeg28-Jan-2026SP_constrB3Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-878.64917416656579; Eh
thumbnail.jpeg28-Jan-2026SP_constrB12Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-658.25037733208922; Eh
thumbnail.jpeg28-Jan-2026SP_constrB5Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-616.71968094260285; Eh
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