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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c2_36/Fe_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 | - | -627.62224164; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Co_N_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.83742685; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Ag_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 | - | -620.89079281; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_35/Ru_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 | - | -624.80922397; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Ru_tr_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.03972997; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Zn_tr_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.13455349; eV | |||
| 14-Feb-2023 | /P_din4_x2_c5_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.22677250; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.88790153; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_f sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.47677038; eV | |||
 | 10-Jul-2023 | i3a_TpBr3_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -26176.2852788; Eh |
Results 35511-35520 of 104583 (Search time: 0.021 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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