1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF39_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91323761; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF41_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91359557; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF42_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91231615; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF43_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91300094; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF45_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91247253; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF44_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91302424; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF40_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.91367344; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF4_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-2149.90666738; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF199_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.93461086; Eh
thumbnail.jpeg29-Jun-2025Cyfluthrin_beta_CONF201_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-2149.93876392; Eh
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