1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF45_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91345820; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF54_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91158202; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF49_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90987497; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF53_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91064100; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF46_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90915287; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF48_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91311696; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF50_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91244844; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF5_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91089659; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF47_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91335807; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_CONF185_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.93907984; Eh
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