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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Sep-2022 | /Cationic_system TS34-+ | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3002.67947322; Eh | |||
 | 6-Sep-2022 | /Decanol_adsorption (110)-decanol | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -647.64234768; eV | |||
 | 16-Sep-2022 | /Retention/MECP5trans MECP5trans | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | LANL2DZ 6-31G* | - | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_123/Ni_S_din6_as_c3_123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.67595287; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_124/Ag_S_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.40165575; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Fe_S_din6_as_c3_123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.90576252; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Pt_S_din6_as_c3_123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.22041079; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Rh_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.40264056; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Fe_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.43531688; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Pt_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.77925609; eV |
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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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