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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c3_123/Fe_N_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.71484684; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_124/Zn_N_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.36846990; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Ni_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.20839264; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Cu_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.67882329; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_35/Zn_N_din6_as_c2_35 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.92836054; eV | |||
| 7-Mar-2024 | TS2-3-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2SVP | -3037.93627768; Eh | |||
| 14-Feb-2023 | /P_din4_x2_c5_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.55941661; eV | |||
 | 10-Jul-2023 | H2O_3_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -229.3441209; Eh | |||
| 14-Feb-2023 | /P_din4_x2_c4_a dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.04736140; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Au_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.48715111; eV |
Results 28251-28260 of 104510 (Search time: 0.016 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 >