1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2026au_o_4Brennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--38.21770412; eV
thumbnail.jpeg19-Jan-2026au_o_3_freqBrennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--35.28721114; eV
thumbnail.jpeg19-Jan-2026au_o_4_freqBrennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--38.21645679; eV
thumbnail.jpeg19-Jan-2026au_o_2_freqBrennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--31.96204309; eV
thumbnail.jpeg19-Jan-2026au_o_2Brennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--31.96531005; eV
thumbnail.jpeg12-Jun-2025TFA_neutral_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-527.06681368069837; Eh
thumbnail.jpeg12-Jun-2025TFA_anion_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-526.63679126514819; Eh
thumbnail.jpeg12-Jun-2025dpip_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-890.59172987155739; Eh
thumbnail.jpeg12-Jun-2025H2O_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-76.47657419761018; Eh
thumbnail.jpeg12-Jun-2025TFA_anion_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-526.38520910992577; Eh
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