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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Pd_P_din4_x2_c4_f_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.09294421; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f_v2/Ru_P_din4_x2_c4_f_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.28682952; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Fe_P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.49330363; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Fe_P_din4_x2_c5_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.47106101; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_f/Pd_P_din4_x2_c4_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.43390554; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Cd_P_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.61953218; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c5_a/Ag_P_din4_x2_c5_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.59392030; eV | |||
 | 20-Mar-2024 | TS2NW | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -849.9841203; Eh | |||
 | 20-Mar-2024 | W_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -152.9353123; Eh | |||
 | 20-Mar-2024 | Water | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -76.4624498; Eh |
Results 27431-27440 of 101944 (Search time: 0.015 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 >