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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | b3pw91SP_Q1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8444195; 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 | |||
 | 4-Sep-2023 | b3pw91SP_Q4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8520763; Eh | |||
 | 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Pd_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 | - | -620.60041299; 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 | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b/Rh_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 | - | -620.42126748; eV | |||
| 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 | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_254 disp_254 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.62105869; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C3H8N2_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -294.32330454; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H8S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -563.72378297; 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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