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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_c4_2456/Os_S_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.95165855; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2456/Pd_S_din6_as_c4_2456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.79445924; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2456/Cu_S_din6_as_c4_2456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.83027840; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_2346/Zn_S_din6_as_c4_2346 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.22184135; eV | |||
 | 21-Nov-2022 | pristine-edge | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -4706.41331046; eV | |||
 | 4-Sep-2023 | m06hfSP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | 6-311+G(D,P) SDD GENECP | -1139.5361964; Eh | |||
 | 18-Nov-2022 | /Slabs c-ZrO₂(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -452.28232078; eV | |||
 | 14-Nov-2022 | /Reaction_pathways Cu100_Cl-COOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -350.66270218; eV | |||
 | 18-Nov-2022 | /References t-ZrO₂-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -57.34136043; eV | |||
 | 18-Nov-2022 | /References H₂O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21806173; 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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