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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/CuAg Ag(100)-3x3-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--121.80100555; eV
thumbnail.jpeg28-May-2022/CuAg Cu(100)-3x3-CO-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--157.50707042; eV
thumbnail.jpeg5-May-20204R-red-CuₘOₙ₋₁-config-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1833.97210536; eV
thumbnail.jpeg5-May-20204R-red-CuₘOₙ₋₁-config-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1834.94707028; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--367.28442897; eV
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/Chlorobenzene Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62635553; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/CarbonTetraChloride CarbonateGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.76269496; Eh
thumbnail.jpeg28-May-2022/CuAg Ag(100)-3x3-O-CHCH2COHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--144.32615657; eV
thumbnail.jpeg28-May-2022/CuAg Cu(100)-3x3-CH3CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--161.67143903; eV
thumbnail.jpeg28-May-2022/CuAg Ag(100)-3x3-ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--97.93453980; eV
Results 18981-18990 of 63315 (Search time: 0.024 seconds).