1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Feb-2026RUFO-P1Kirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.60078159; Eh
Login required26-Feb-2026RUFO-TS2Kirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.57435968; Eh
Login required26-Feb-2026RUFO-TS4Kirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.58801800; Eh
Login required26-Feb-2026RUFO-P4Kirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.64820748; Eh
Login required26-Feb-2026RUFO-I2Kirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.57955580; Eh
Login required26-Feb-2026RUFO-RKirk, AliciaGaussian; 16; ES64L-G16RevC.02Single point Structure-DUMMY-4483.58115807; Eh
thumbnail.jpeg28-Feb-2026C_32_P_1_32_F_1_P_1_32_F_1_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-633.73250616; Eh
thumbnail.jpeg28-Feb-2026C_31_P_1_31_O_P_1_31_O_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-615.06317478; Eh
thumbnail.jpeg28-Feb-2026C_31_R_1_31_R_1_31_sp_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle pointDFTdef2-QZVPP; def2-QZVPP/C; def2/J-539.15526185; Eh
thumbnail.jpeg28-Feb-2026C_32_P_1_32_F_1_P_1_32_F_1_hess_orcaMulks, Florian; Barrera, YoshioOrca; 5.0.4; RELEASESingle point MinimumDFT--634.09736665; Eh
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