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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/PMo P00Mo01O04-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P00Mo03O09-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P00Mo02O07-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Ta Ta10O28-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo H5O2 | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo H3O | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 26-Aug-2024 | geom93_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5299138; Eh | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au24Cuk_SH-00_CO2_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -503.44892535; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au24Ags_SH-SH_COOH_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au24Ags_SR-SH_CO_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - |
Results 78501-78510 of 104126 (Search time: 0.053 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 >