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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -212.27076113; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -315.74698459; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -407.01900955; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -207.75707575; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.79345325; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 2O-doped-Ni(100)-3x3-C-PBE | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -390.06258329; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/gas 26Z1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -56.49648025; eV | |||
 | 27-Jul-2021 | Ta04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.64185413; Eh | |||
 | 19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-COOH-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.75686471; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 4O-doped-Ni(100)-3x3-COOH-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -329.72752067; eV |
Results 57331-57340 of 104126 (Search time: 0.034 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
- next >