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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /M3O11_1H_1iso M3O11_1H_1iso | 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 | - | |||
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/Mo2O2S8H2 H2_released | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.22521691; Eh | |||
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/Mo2O2S8H2 TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZ2P | -3.12966423; Eh | |||
 | 2-May-2019 | TS4synsiA_sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB97D | - | -2679.0044468; Eh | |||
 | 2-May-2019 | TS1noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point TS | RB3LYP | - | -2756.80455806; Eh |
Results 25491-25500 of 93712 (Search time: 0.017 seconds).
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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