1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF62_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92202079; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF64_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92398021; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF6_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92342434; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF63_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.92498771; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF182_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.15973409; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF183_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16257753; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF18_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16370665; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF161_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16568482; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF165_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16204813; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF172_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16544401; Eh
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