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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2023 | /P_din4_x2_c3_c dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.62657575; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_a sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.04416911; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_c sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.11163714; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/10m11 C_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Cd_N_din6_as_c2_34 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.30325947; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_26/Au_N_din6_as_c2_26 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.70508278; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Rh_N_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.30355264; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_34/Os_N_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.89650546; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_26/Ru_N_din6_as_c2_26 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.78609409; eV | |||
| 7-Mar-2024 | TS1-2-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | DEF2TZVP | -2617.0221716; Eh |
Results 36851-36860 of 104583 (Search time: 0.024 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
- 3954 Copper
- next >