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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/Mo2O2S8H2 TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZ2P | -3.12966423; Eh | |||
 | 2-May-2019 | TS1noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0187814; 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 | |||
 | 28-May-2019 | /M4O14_2H_1iso M4O14_2H_1iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_2iso M4O14_2H_2iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_1H_7iso M4O14_1H_7iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_1H_6iso M4O14_1H_6iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/W2O2S8H2 H2_released | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.26367507; Eh | |||
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate Reactant | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -3.95520613; Eh |
Results 32181-32190 of 104079 (Search time: 0.02 seconds).
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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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