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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl3-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -402.24343067; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O36Cl4-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -515.89819305; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O26 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -434.98229759; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_2346/Cu_S_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.04035810; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_346/Pd_S_din6_as_c3_346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.82191680; eV | |||
 | 4-Sep-2023 | m06lSP_H1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06L | 6-311+G(D,P) SDD GENECP | -1139.973667; Eh | |||
| 16-Feb-2023 | /M_S_din6_as_c3_254/Rh_S_din6_as_c3_254 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.71202310; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_254/Pt_S_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.60361316; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_254/Os_S_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.30897157; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_253/Ru_S_din6_as_c3_253 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.24440251; eV |
Results 21441-21450 of 101953 (Search time: 0.014 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 >