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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Aug-2025 | /opt/cys_cyclic cys-cyclic | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | 6-311+g(d) | -3201.89130539; Eh | |||
 | 27-Aug-2025 | /sp/cys_sh2 cys-sh2 | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | 6-311+g(d) | -3924.02866360; Eh | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N0/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex | Geometry optimization | DFT | - | -660.24632571; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N4/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.83977643; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N4/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.52073325; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N2/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -651.32545944; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N4/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.85820019; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -650.80674541; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.24813646; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N2/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.50205349; eV |
Results 85221-85230 of 104079 (Search time: 0.053 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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