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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_165/Ir_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.96169108; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Ni_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.07802038; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Fe_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.12375993; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Fe_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.57801893; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c1_2/Pd_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 | - | -599.72477334; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Cu_S_din6_as_c3_165 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.24571853; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Cu_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.78182152; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_165/Ir_S_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.57203710; eV | |||
| 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 | |||
 | 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 |
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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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