1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2025pelargonic-acid_CONF21_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-504.488396; Eh
thumbnail.jpeg19-Mar-2025pelargonic-acid_CONF3_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-504.4891917; Eh
thumbnail.jpeg19-Mar-2025pelargonic-acid_CONF2_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-504.489524; Eh
thumbnail.jpeg19-Mar-2025etobenzanid_CONF32_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1819.67852754; Eh
thumbnail.jpeg19-Mar-2025bensulide_CONF352_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2439.77828637; Eh
thumbnail.jpeg19-Mar-2025bensulide_CONF398_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2439.77593807; Eh
thumbnail.jpeg19-Mar-2025bensulide_CONF66_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2439.77676456; Eh
thumbnail.jpeg19-Mar-2025bensulide_CONF633_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2439.77606040; Eh
thumbnail.jpeg19-Mar-2025bensulide_CONF68_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-2439.77639666; Eh
thumbnail.jpeg19-Mar-2025bromobutide_CONF10_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-3289.13546392; Eh
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