1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF250_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39867216; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF249_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39897210; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF38_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40428843; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF51_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39901002; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF24_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.40115137; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF248_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39887202; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF255_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39850227; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF34_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39837229; Eh
thumbnail.jpeg29-Jun-2025Allethrin_RS_CONF3_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-965.39987433; Eh
thumbnail.jpeg4-Feb-2026CpSRhH2R_sC0H64_19ts_vib_fwd_r_spNelson, DavidOrca; 6.0.1; RELEASESingle pointDFTma-def2-qzvp-2253.02173321188457; Eh
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