Browsing by Subject Ligands
Showing results 1 to 20 of 693
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.58010496; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -196.24607498; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-4-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -212.30825160; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-2CuCO3-5-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.59579922; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuCO-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -154.71426820; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuCO-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.28342328; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuCO-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -183.91228304; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -148.72080003; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -163.39240417; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.92036256; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -184.86791875; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -198.75688115; eV | |||
 | 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 |