1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF107_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90798917; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF103_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91124641; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF104_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91136846; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF1_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90873060; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF10_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91080286; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF96_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92501576; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF99_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92511649; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF92_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92487653; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF98_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92489738; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF205_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90905465; Eh
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