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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2019 | /wB97X-D TS3CsB-O | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1446.27348492; Eh | |||
| 28-May-2019 | /M3O10_2H_1iso M3O10_2H_1iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M2O7_2H_2iso M2O7_2H_2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M3O10_2H_2iso M3O10_2H_2iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M3O10_2H_3iso M3O10_2H_3iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M3O10_1H_2iso M3O10_1H_2iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M3O10_1H_1iso M3O10_1H_1iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M3O11_0H M3O11_0H | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M3O10_0H M3O10_0H | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group2/ni/111 ni-4803-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -317.26979814; 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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