Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2022 | /isolated_species/znse/bulk bulk | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -24.75137197; eV | |||
 | 13-Apr-2022 | /isolated_species/co/frequency frequency | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-only | Frequencies | DFT | - | -14.78891761; eV | |||
 | 13-Apr-2022 | /isolated_species/co co | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-only | Geometry optimization | DFT | - | -14.78740934; eV | |||
 | 13-Apr-2022 | /reaction_intermediates/nicycp/co co | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -577.69526295; eV | |||
 | 13-Apr-2022 | /reaction_intermediates/nicycp/co/frequency frequency | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Frequencies | DFT | - | -577.68704042; eV | |||
 | 6-Nov-2023 | /ag_metal_electrode/acetophenone_adsorption/physisorption/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -199.13066280; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/acetophenone_adsorption/physisorption physisorption | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -199.13066490; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/acetophenone_adsorption/at_O/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -198.95512425; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/acetophenone_adsorption/at_O at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -198.95512558; eV | |||
| 6-Nov-2023 | /ag_metal_electrode/first_pcet/at_O at_O | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -198.94439119; eV |
Results 121-130 of 481 (Search time: 0.001 seconds).