Browsing by Author Dattila, Federico
Showing results 4869 to 4888 of 5271
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2022 | /solvation sol-on-OD-Cu-261-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1865.01043148; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1865.05143518; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.72838372; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.54852869; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1853.08006670; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1849.63446369; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-HCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1862.14460814; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1869.64311318; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-HCOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1864.96163972; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-HOCCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1873.65193319; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1841.74547990; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCCHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1869.04318222; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.83584101; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1870.54099237; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCHCH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1874.31824916; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1846.05091594; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-263-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1845.72280609; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-263-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1849.91510146; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-263-CO2CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1880.18912423; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-263-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.12341064; eV |