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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c3_d_v2/Os_P_din4_x2_c3_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.32950861; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_d_v2/Au_P_din4_x2_c3_d_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.98171738; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_d_v2/Rh_P_din4_x2_c3_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.38974885; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_a/Au_P_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.86070442; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_a/Co_P_din4_x2_c4_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.36718987; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c3_d/Rh_P_din4_x2_c3_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.89707521; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_a/Ag_P_din4_x2_c4_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.03606205; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -148.72080003; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -163.39240417; eV | |||
 | 17-Jul-2022 | /benchmark-solvation Cu(100)-3x3-CuOH-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -178.92036256; eV |
Results 28071-28080 of 101944 (Search time: 0.016 seconds).
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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
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