1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2026au_constant_potential_h_3_hcp_1_002Brennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--35.43602608; eV
thumbnail.jpeg12-Jun-2025Co_2TFA_3H2O_OptFreqIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2665.37864564521260; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_2H2O_Iso4_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2588.18715130509554; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_2H2O_Iso3_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2588.18844514021839; Eh
thumbnail.jpeg19-Jan-2026au_constant_potential_h_3_hcp_freqBrennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexFrequenciesDFT--32.63787051; eV
thumbnail.jpeg12-Jun-2025Co_2TFA_4ACN_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2966.27811107829075; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_3H2O_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2664.64150975531948; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_2ACN_iso2_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3112.26088090347639; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_2ACN_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3112.26946050746210; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_1ACN_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2979.42052636764720; Eh
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