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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_din6_as_c4_6124/Os_P_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.53615339; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Au_P_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 | - | -617.45783854; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c5_12345/Cu_P_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 | - | -618.45896266; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6125/Fe_P_din6_as_c4_6125 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.84120514; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6125/Ni_P_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.98694322; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6124/Pd_P_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.45361918; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6125/Ru_P_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.76016211; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_3456/Pd_P_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.74301022; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C3H7NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -567.91065343; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c4_6125/Os_P_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.58634788; eV |
Results 46271-46280 of 104079 (Search time: 0.292 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
- 3932 Copper
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