1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF1_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41710175; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF86_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41719607; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF90_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41907431; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF95_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41705299; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF102_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40612240; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF104_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40631657; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF108_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40660416; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF109_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40590125; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF115_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40523198; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF13_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40584535; Eh
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