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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Pt/110 C5H6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -482.48213094; eV | |||
 | 29-Jan-2024 | Zr_TS3_2S | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Zr_TS3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 21-Jun-2023 | TS1a_-2a_ | Cataffo, Andrea | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1692.30834917; Eh | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_35/Os_S_din6_as_c2_35 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.35444229; eV | |||
 | 14-Jun-2024 | /Au144_clusters/Au144 Au143Cus_SR-00_HCO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_136 disp_136 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60884616; eV | |||
 | 29-Jan-2024 | Zr_Int3_2S | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
| 30-Oct-2023 | /Single_Point II_c17_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5760135; Eh | |||
| 30-Oct-2023 | /Single_Point II_c18_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5752533; Eh |
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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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