1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jan-2026G23Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1295.05581972737605; Eh
thumbnail.jpeg28-Jan-2026G4Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1398.92617536219973; Eh
thumbnail.jpeg28-Jan-2026G3Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1398.92612776282976; Eh
thumbnail.jpeg28-Jan-2026G5Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1136.97818652193928; Eh
thumbnail.jpeg28-Jan-2026G6Garcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-tzvp(-f); def2/J; def2-TZVP-1176.30671630735674; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF14_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1639.5504552; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF2_octanolAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1639.5490679; Eh
thumbnail.jpeg27-Jun-2025oxytetracycline_CONF28_gasAlcamí, ManuelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1639.4637137; Eh
thumbnail.jpeg28-Jan-2026LLTgeom_F5_anglereferenceGarcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-svp; def2/J; def2-TZVP-1136.32018743744970; Eh
thumbnail.jpeg28-Jan-2026LLTgeom_F6_anglereferenceGarcia Padilla, EduardoOrca; 6.1.x; STABLEGeometry optimization MinimumDFTdef2-svp; def2/J; def2-TZVP-1175.60974868315816; Eh
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