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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | acoh | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -229.086270759; Eh | |||
 | 7-Nov-2024 | /Reactivity cube50-1-COCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 7-Nov-2024 | /Reactivity cube50-1-OCHCH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_086 disp_086 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61318135; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_055 disp_055 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61050906; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_268 disp_268 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61115521; eV | |||
 | 13-Jun-2024 | IP_NO3_C_GEOMETRYB | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def2-SVP | -5250.680478099; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo11O39-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo11O39-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 13-Jun-2024 | Rotaxane | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def2-SVP | -6018.066190537; Eh |
Results 2111-2120 of 100136 (Search time: 0.004 seconds).
Discover
Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
- next >