1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-2025Co_2TFA_4ACN_OptFreqIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2967.30697123788559; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_4H2O_OptFreqIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2741.87136741063205; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_3H2O_1ACN_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2797.39495199833755; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_3ACN_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2833.53372825658380; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_4H2O_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2741.09481118236681; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_1ACN_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2825.72644973366187; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_OptFreqIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimizationDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2435.88324076320941; Eh
thumbnail.jpeg12-Jun-2025Co_2TFA_b3lypIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2435.24912219966700; Eh
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_4_0_998_contBrennan-Pollak, Conorvasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complexSingle pointDFT--57.76471683; eV
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_4_top_freqBrennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexFrequenciesDFT--61.64043503; eV
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