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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_sq_C5S3/Pd_sq_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.83353485; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Au_sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.82720614; eV | |||
 | 4-Apr-2023 | /CoFeIINO HS_Co(II)-vac_bent | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3689.78826843; Eh | |||
 | 4-Apr-2023 | /CoFeIINO LS_Co(II)-vac_bent | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3614.02352444; Eh | |||
 | 3-Apr-2023 | /Bulk Pt | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -24.38994047; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Cu_sq_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.00562820; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Os_sq_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.13432512; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Os_sq_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.98206290; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Ru_sq_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -646.51215665; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P1/Zn_sq_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.75841596; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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