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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Nov-2024 | /Defects/With_PtCl2 PtCl2-N3Clink_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1899.13413419; eV | |||
| 4-Nov-2024 | /Defects/With_PtCl2 PtCl2-N3C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1901.35712542; eV | |||
| 4-Nov-2024 | /Defects/With_PtCl2 PtCl2-N2C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1901.14806710; eV | |||
| 28-Aug-2024 | FLUOmethyletherhelix00a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4834847; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix00b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4840178; Eh | |||
| 28-Aug-2024 | bme | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -386.091448138; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.86240578; eV | |||
 | 7-Nov-2024 | /Reactivity octa50-3-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 7-Nov-2024 | /Reactivity octa75-1-OCHCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 7-Nov-2024 | /Reactivity octa75-1-COCH2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - |
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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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