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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_as_c3_216/Ag_S_din6_as_c3_216 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.04932586; eV | |||
 | 4-Sep-2023 | pbepbeSP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1060.4193223; Eh | |||
 | 4-Sep-2023 | pbepbeSP_Q1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.9852662; Eh | |||
 | 4-Sep-2023 | pbepbeSP_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1060.4473358; Eh | |||
| 16-Feb-2023 | /M_S_din6_as_c1_2/Cu_S_din6_as_c1_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.47015152; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_2/Ni_S_din6_as_c1_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.40383438; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_3/Au_S_din6_as_c1_3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.03074159; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_2/Ru_S_din6_as_c1_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.86775618; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_1/Ru_S_din6_as_c1_1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.08858939; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c0/Fe_S_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -596.65336422; 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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