Browsing by Subject Heterogeneous catalysis
Showing results 21 to 40 of 2002
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-4-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -214.25009762; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-5-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -229.27580323; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuCO-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -157.37040042; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuCO-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -171.63203337; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuCO-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -186.10991059; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -151.84291540; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuOH-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -165.85437338; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuOH-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.49323380; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -280.97326567; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.01277434; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-4-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -310.01830396; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-5-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -325.79846884; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuCO-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -253.09303708; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuCO-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -267.77985570; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuCO-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -283.22459844; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.18545141; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuOH-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -262.91114502; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuOH-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -278.39632495; eV | ||||
23-Jan-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean | Dattila, Federico | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -335.89141507; eV |