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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2023 | pristine-3xN6-Pd-4xN6-4.97_06 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1966.28035595; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pd-4xN6-4.31_03 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1965.44582695; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pd-4xN6-6.31_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1965.84807044; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pd-4xN6-3.95_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1965.38895806; eV | |||
 | 29-Jan-2024 | Hf_TS3_2S | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Fe_sq_C5S2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.52398689; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Fe_sq_C5S2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.86295747; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Co_sq_C5S2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.56833674; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s1/Zn_sq_C5S2_s1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.26580076; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_s2/Cu_sq_C5S2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.70743852; eV |
Results 30631-30640 of 103542 (Search time: 0.02 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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