1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Feb-202621_FREQ_TPSSh_DEF2-TZVP_DMSOAhmed, YusefOrca; 6.1.0; RELEASESingle point MinimumDFTDEF2-TZVP; CPCM(DMSO); def2/j-1199.14361781040475; Eh
thumbnail.jpeg10-Sep-20259-TMA+_opt_dmfLimburg, Bart; Duran, Jordi; Companyó, XavierGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-914.752235443; Eh
thumbnail.jpeg10-Sep-20258-F_opt_dmfLimburg, Bart; Duran, Jordi; Companyó, XavierGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-1021.61223863; Eh
thumbnail.jpeg10-Sep-202510_opt_dmfLimburg, Bart; Duran, Jordi; Companyó, XavierGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-1622.07286698; Eh
thumbnail.jpeg10-Sep-20258+_opt_dmfLimburg, Bart; Duran, Jordi; Companyó, XavierGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-921.608870651; Eh
thumbnail.jpeg18-Feb-2026benzenesulfO_OHAhmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-780.479514364; Eh
thumbnail.jpeg18-Feb-2026SIA_S_N3H+Ahmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1345.90809792; Eh
thumbnail.jpeg18-Feb-2026SDA_O_H+1Ahmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1257.24350982; Eh
thumbnail.jpeg18-Feb-2026CH3SO2O-Ahmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-663.547344234; Eh
thumbnail.jpeg18-Feb-2026F-Ahmed, YusefGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-99.8365589614; Eh
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