1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2025tefuryltrione_CONF57_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2161.09962954; Eh
Login required22-May-2025/26 26_NBOFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Single point StructureUwB97XDDEF2TZVPP-438.0070413; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1328_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38887123; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1327_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38857366; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1348_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38556677; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1350_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38572388; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1337_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38928584; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1512_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38644180; Eh
thumbnail.jpeg27-Mar-2025ethoxisulfuron_CONF1338_waterPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1726.38931180; Eh
Login required22-May-2025/26 26_OMe_add1Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP DEF2TZVPP-631.1476045; Eh
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