1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF4_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41549907; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF432_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40219422; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF51_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40287564; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF57_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40701015; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF61_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40374607; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF62_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40655424; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF78_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40543868; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF39_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40573881; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF54_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40277772; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_S_CONF6_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40261560; Eh
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