1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2026C_4_R_1_4_R_1_4_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--268.81503010; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_F_P_1_5_F_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-508.12514017; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_O_P_1_5_O_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-383.81621086; Eh
thumbnail.jpeg28-Feb-2026C_5_R_1_5_R_1_5_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-307.92563480; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_F_P_1_5_F_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--508.32728209; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_O_P_1_5_O_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--384.06565057; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_F_P_1_5_F_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--508.32730262; Eh
thumbnail.jpeg28-Feb-2026C_5_P_1_5_O_P_1_5_O_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--384.06565259; Eh
thumbnail.jpeg28-Feb-2026C_5_R_1_5_R_1_5_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--308.12656477; Eh
thumbnail.jpeg28-Feb-2026C_5_R_1_5_R_1_5_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--308.12643075; Eh
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