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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | NbO4_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.86224607; Eh | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-CO-top | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -314.52585575; eV | |||
 | 29-Jul-2021 | i221101+i121101-i342201+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -178.49126153; eV | |||
 | 29-Jul-2021 | i221101+i110101-i331203+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -168.15369839; eV | |||
| 27-Jul-2021 | V10O28_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.24202860; Eh | |||
| 27-Jul-2021 | V03O09_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.97406848; Eh | |||
| 27-Jul-2021 | V02O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.19333763; Eh | |||
| 27-Jul-2021 | V10O28_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.25198374; Eh | |||
| 27-Jul-2021 | V03O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.47038113; Eh | |||
| 27-Jul-2021 | V01O5_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.36305573; Eh |
Results 57671-57680 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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