1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Allethrin_CONF48_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40603732; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF5_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40699105; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF52_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40388316; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF53_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40586263; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF56_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40659645; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF57_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40640242; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF60_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40630057; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF58_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40693598; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF140_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41603816; Eh
thumbnail.jpeg29-Jun-2025Allethrin_CONF145_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-965.41902267; Eh
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