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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_c4_2346/Ru_N_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.34564232; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_2346/Cd_N_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.98393174; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c4_2346/Pt_N_din6_as_c4_2346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.99826539; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_254/Cd_N_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.87460277; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_346/Rh_N_din6_as_c3_346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.24794135; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_254/Pd_N_din6_as_c3_254 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.01667483; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_346/Os_N_din6_as_c3_346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.16445533; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_346/Ag_N_din6_as_c3_346 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.38961268; eV | |||
| 7-Mar-2024 | I2-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | DEF2TZVP | -2617.0428017; Eh | |||
| 14-Feb-2023 | /P_din6_as_c3_253 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.06586515; eV |
Results 41181-41190 of 103529 (Search time: 0.024 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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