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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_din4_x2_c5_b/Zn_S_din4_x2_c5_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.55640519; eV | |||
 | 4-Sep-2023 | b3pw91SP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8315731; Eh | |||
 | 4-Sep-2023 | b3pw91SP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8147192; Eh | |||
 | 4-Sep-2023 | b3pw91SP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8404819; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Au_S_din4_x2_c5_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.48286095; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Co_S_din4_x2_c5_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.88400512; eV | |||
 | 4-Sep-2023 | b3pw91SP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1061.1863663; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b/Ru_S_din4_x2_c5_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.54208705; eV | |||
 | 7-Mar-2024 | TSB6transoid | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1563.10345501; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b/Pt_S_din4_x2_c5_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.52601723; eV |
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- 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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