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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-Apr-2021/O2 HF_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--30.32653272; eV
Login required9-Apr-2021/O2 HSE03_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--13.70844878; eV
Login required9-Apr-2021/O2 MP2c_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--
Login required9-Apr-2021/O2 RPAc_O2Schäfer, Tobiasvasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complexSingle pointDFT--
Login required9-Apr-2021/O2 rSOX_O2Schäfer, Tobiasvasp; 6.1.0; 28Jan20 (build Oct 11 2020 21:02:46) complexSingle pointDFT--
Login required17-Apr-2018O2_dissotiative_adsorption_clean_surfScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---1207.22720065; eV
thumbnail.jpeg8-Jun-2020o_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-2110.64341919; Eh
thumbnail.jpeg8-Jun-2020o_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-2110.51834267; Eh
thumbnail.jpeg10-Sep-2019OH_radicalBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-75.50913536; Eh
thumbnail.jpeg11-Sep-2020/Orca 10von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1708.59633789; Eh
thumbnail.jpeg11-Sep-2020/Orca 11von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1400.59340942; Eh
thumbnail.jpeg11-Sep-2020/Orca 11EXPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2012.22675478; Eh
thumbnail.jpeg11-Sep-2020/Orca 12von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1405.33516951; Eh
thumbnail.jpeg11-Sep-2020/Orca 13von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1634.47827451; Eh
thumbnail.jpeg11-Sep-2020/Orca 13EXPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2246.11879486; Eh
thumbnail.jpeg11-Sep-2020/Orca 14von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1400.57125651; Eh
thumbnail.jpeg11-Sep-2020/Orca 15von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1475.85620033; Eh
thumbnail.jpeg11-Sep-2020/Orca 15EXPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2011.05926437; Eh
thumbnail.jpeg11-Sep-2020/Orca 16von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1704.94454603; Eh
thumbnail.jpeg11-Sep-2020/Orca 3avon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1404.17209278; Eh