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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | Ta4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.13509241; Eh | |||
| 27-Jul-2021 | Ta3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.72458468; Eh | |||
| 27-Jul-2021 | Ta05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.57729082; Eh | |||
| 27-Jul-2021 | Ta3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69913794; Eh | |||
| 27-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3sch2ch3-Ts-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1412.43834925; Eh | |||
| 27-Jul-2021 | V9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.96987978; Eh | |||
| 27-Jul-2021 | V8O24_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.63347936; Eh | |||
| 27-Jul-2021 | V9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.95931517; Eh | |||
| 27-Jul-2021 | V02O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.17552399; Eh |
Results 57361-57370 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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