1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Jun-2025blasticidin-S_CONF112_octanolAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1478.35641878; Eh
thumbnail.jpeg27-Jun-2025blasticidin-S_CONF112_waterAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J; cpcm-1478.36509750; Eh
thumbnail.jpeg27-Jun-2025blasticidin-S_CONF115_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1478.22392533; Eh
thumbnail.jpeg27-Jun-2025blasticidin-S_CONF112_gasAlcamí, ManuelOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVPP; def2/J-1478.22382187; Eh
thumbnail.jpeg27-Jun-2025streptomycin_CONF174_waterAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Single point Structure-6-311+G(D,P)-2110.91056053; Eh
thumbnail.jpeg28-Jan-2026LLTgeom_F7_anglereferenceGarcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-svp; def2/J; def2-TZVP-1138.50998089970585; Eh
thumbnail.jpeg28-Jan-2026LLTgeom_F8_anglereferenceGarcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-svp; def2/J; def2-TZVP-1137.24511652359274; Eh
thumbnail.jpeg28-Jan-2026SP_E13Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1175.10999203402594; Eh
thumbnail.jpeg28-Jan-2026SP_E11Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1136.98919985787347; Eh
thumbnail.jpeg28-Jan-2026SP_E10Garcia Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-TZVPPD; def2/J-1101.06699908244468; Eh
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