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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Ir/111 2324-2211+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Cu_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.31578014; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Ni_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.57217517; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Co_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.52543812; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Pt_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.11970270; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Ir_tr_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.65649789; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P2/Rh_tr_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.07018249; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au23Ag2ks_SH-00_COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 26-Aug-2024 | geom124_nox_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1087.8383658; Eh | |||
| 26-Aug-2024 | geom1_nox3_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1429.0788951; Eh |
Results 52411-52420 of 104124 (Search time: 0.03 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 >