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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2019 | /M4O14_4H_2iso M4O14_4H_2iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BC2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.03198796; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA6 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.03404205; Eh | |||
 | 7-Apr-2019 | /Catalytic_cycle_1 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.12691191; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.04408057; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.07453659; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BB8 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.06636928; Eh | |||
| 28-May-2019 | /M4O14_4H_3iso M4O14_4H_3iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M6O21_3H M6O21_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M6O21_2H M6O21_2H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - |
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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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