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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | V01O4_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.85877485; Eh | |||
| 27-Jul-2021 | V01O4_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.83716855; Eh | |||
| 27-Jul-2021 | V01O4_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.78742553; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3br-Ts-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -948.194485339; Eh | |||
| 27-Jul-2021 | Ta8O25_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.92379385; Eh | |||
| 27-Jul-2021 | Ta9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.90375977; Eh | |||
| 27-Jul-2021 | Ta6O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.06970353; Eh | |||
| 27-Jul-2021 | Ta9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.85272739; Eh | |||
| 27-Jul-2021 | Ta2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.31690361; Eh | |||
| 27-Jul-2021 | Ta2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.34143609; Eh |
Results 57381-57390 of 104126 (Search time: 0.034 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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