1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Mar-2025chloranocryl_CONF3_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1436.93943224; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF135_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65511591; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF132_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65514410; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF144_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65514428; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF131_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65513615; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF13_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65260449; Eh
thumbnail.jpeg27-Mar-2025nicosulfuron_CONF14_gasPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-1760.65257124; Eh
thumbnail.jpeg19-Mar-2025florpyrauxifen_CONF1_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1955.61154447; Eh
Login required22-May-2025/77 77_2COOMe_add1Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-1486.7946573; Eh
Login required22-May-2025/77 77_2COOMe_add2Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-1486.7880655; Eh
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