1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2025pelargonic-acid_CONF3_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-504.4967798; Eh
thumbnail.jpeg19-Mar-2025pyributicarb_CONF13_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1357.708196; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF78_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.67989360; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF55_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68075095; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF8_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68359658; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF61_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68232557; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF67_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68050458; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF82_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68081191; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF56_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68232692; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF7_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.68101665; Eh
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