1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF175_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16586074; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF174_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16558438; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF16_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16219326; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF46_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16369394; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF51_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16487635; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF52_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16460392; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF55_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16426681; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF45_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16461387; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF48_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16391120; Eh
thumbnail.jpeg29-Jun-2025Cyhalothrin_CONF56_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1928.16465251; Eh
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