1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF118_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41431106; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF120_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41423558; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF12_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41135412; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF125_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41573222; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF202_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40643220; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF203_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40604532; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF217_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40644908; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF229_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40607706; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF232_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40359833; Eh
thumbnail.jpeg29-Jun-2025Bioallethrin_CONF208_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40618621; Eh
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