1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF51_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41565852; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF58_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41555544; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF40_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41655636; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF6_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41621041; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF255_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.73248121; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF258_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.73192822; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF264_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.73323871; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF286_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.73364021; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF270_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.73179855; Eh
thumbnail.jpeg29-Jun-2025Bioresmethrin_CONF28_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1079.72770661; Eh
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