1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2026C_24_R_1_24_R_1_24_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--610.03143744; Eh
thumbnail.jpeg28-Feb-2026C_24_R_1_24_R_1_24_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--610.03135955; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_F_P_1_27_F_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-502.16745757; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_O_P_1_27_O_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-377.88014824; Eh
thumbnail.jpeg28-Feb-2026C_27_R_1_27_R_1_27_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-301.97561894; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_F_P_1_27_F_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--502.31955247; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_O_P_1_27_O_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--378.07772760; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_F_P_1_27_F_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--502.31955541; Eh
thumbnail.jpeg28-Feb-2026C_27_P_1_27_O_P_1_27_O_opt_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASEGeometry optimizationDFT--378.07772281; Eh
thumbnail.jpeg28-Feb-2026C_27_R_1_27_R_1_27_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--302.12882465; Eh
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