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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Cd_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.66827034; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Rh_tr_C4S1_C5S0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.97041363; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O22H1Cl1-02-CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -444.74097259; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu211_Cl-O | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -149.70331805; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_6124/Cu_S_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.08959022; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_3456/Zn_S_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.86642408; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Ag_S_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.17948466; eV | |||
 | 4-Sep-2023 | m06hfSP_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | 6-311+G(D,P) SDD GENECP | -1060.9118489; Eh | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂/CO-In₆O₇-InPd₂ CO-In₆O₇-InPd₂-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.83695889; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu111_Cl-CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -154.05297653; 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
- 3954 Copper
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