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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.80739700; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N4/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.16164404; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N2/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.21178973; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N2/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -662.02244027; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.21110630; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N4/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.84945632; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/rh/111 rh-25X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -386.02344612; eV | |||
 | 13-Dec-2024 | ligand-2e_M1_Htransf-NtoC4_M1 | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -1437.44416823; Eh | |||
| 13-Dec-2024 | zn-cl_cyclam-1e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1963.28562568; Eh | |||
| 13-Dec-2024 | zn-CO2_cyclam-1e | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1691.47959771; Eh |
Results 83991-84000 of 104124 (Search time: 0.048 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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