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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /M_C22H12S2_a/Os_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.70281672; eV | |||
| 11-Nov-2022 | /M_C22H12S2_a/Ag_C22H12S2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -247.09109640; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_12/Cd_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.14468876; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c5_12345/Ni_S_din6_as_c5_12345 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.00214951; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c5_12346/Co_S_din6_as_c5_12346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.16140696; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c5_12346/Ir_S_din6_as_c5_12346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.98117907; eV | |||
| 11-Nov-2022 | /M_C22H12N2_b/Cd_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.96955814; eV | |||
| 11-Nov-2022 | /M_C22H12P2_a/Fe_C22H12P2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.76503474; eV | |||
| 11-Nov-2022 | /M_C22H12N2_b/Zn_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.12147367; eV | |||
| 11-Nov-2022 | /M_C22H12N2_b/Ni_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.48654577; eV |
Results 37911-37920 of 104589 (Search time: 0.024 seconds).
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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
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