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 | Int2_SM9b_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1510.47136407; Eh | |||
 | 6-Sep-2024 | /BP86/V V04O13-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged_react Au24Ags_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 | - | -502.82191770; eV | |||
 | 16-Feb-2023 | /M_S_din4_x2_c2_g_v2/Cd_S_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.24455673; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Fe_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.18787745; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Rh_S_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.91217390; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Pd_S_din4_x2_c2_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -593.21817599; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Os_S_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.71408144; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Ru_S_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.74082172; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Zn_S_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.98940198; eV |
Results 25811-25820 of 100136 (Search time: 0.016 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 >