1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Allethrin_CONF41_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40610763; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF280_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40414137; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF281_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40216781; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF321_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40345771; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF312_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40199381; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF30_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40383095; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF32_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40389767; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF169_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41749331; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF166_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41773329; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF170_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41806802; Eh
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