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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2023 | /scan_ring_opening geom_97_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.378804; Eh | |||
 | 10-Nov-2022 | /M_N_din6_s_c4_0123/Co_N_din6_s_c4_0123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.68468521; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Zn_N_din6_s_c3_024 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.48334646; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Au_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.86530012; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Os_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.25913015; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Rh_N_din6_s_c3_024 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.56592594; eV | |||
| 10-Nov-2022 | /M_N_din6_s_c3_013/Ag_N_din6_s_c3_013 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.15221432; eV | |||
 | 13-Feb-2023 | /scan_ring_opening geom_83 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.70305225; Eh | |||
 | 13-Feb-2023 | /scan_ring_opening geom_83_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3752914; Eh | |||
| 10-Nov-2022 | /M_N_din6_s_c3_024/Ir_N_din6_s_c3_024 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.71432645; eV |
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- 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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