1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-2025Cu_2TFA_1H2O_2ACN_Iso2_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3035.79269643683801; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_3ACN_OptFreqIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2834.46281390845979; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_1H2O_2ACN_Iso2_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3034.93256379659806; Eh
thumbnail.jpeg12-Jun-2025NiCu_Norm_Ni2_2_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-11539.52988849589201; Eh
thumbnail.jpeg12-Jun-2025NiCu_Norm_Ni2_1_NBO_NspecificIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-11539.52988849604480; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_2H2O_Iso5_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2588.18715130509554; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimizationDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2693.57170370906715; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2692.96557456913570; Eh
thumbnail.jpeg26-Sep-2025/NCMe_substitution_/1e- 1-NCMe+Cl-Bandeira, NunoOrca; 6.1.x; STABLESingle pointDLPNO-CCSD(T)DKH-def2-TZVP; def2-tzvp/c; CPCM(acetonitrile)-4456.33882696966066; Eh
Login required28-May-2026/alkene/N10 N10_TS_BSFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSwB97xD; PBE1PBE; M062XDEF2SVP DEF2TZVPP-3419.1747252; Eh
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