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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons NiO(100)-3x3-CH-C(CH3)2-BEEF | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -690.54284771; eV | |||
 | 18-Feb-2021 | /Pyridine Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.404897950; Eh | |||
 | 18-Feb-2021 | /Pyridine Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.262175806; Eh | |||
 | 27-Jul-2021 | V06O18_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.00462650; Eh | |||
| 27-Jul-2021 | V05O15_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66711634; Eh | |||
| 27-Jul-2021 | V6O19_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.40712692; Eh | |||
| 27-Jul-2021 | V05O15_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.67007844; Eh | |||
| 27-Jul-2021 | V06O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.34866960; Eh | |||
| 27-Jul-2021 | V06O18_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.00810536; Eh | |||
| 27-Jul-2021 | V05O15_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66300052; Eh |
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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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