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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2023 | 1_propylidene | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.83599934; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 OH-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -167.32139786; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 O-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -163.45819534; eV | |||
 | 17-Dec-2023 | ts28_scan_229 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.80879925; eV | |||
 | 17-Dec-2023 | ts19_scan_188 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.99215084; eV | |||
 | 17-Dec-2023 | ts2_scan_212 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.54654104; eV | |||
 | 17-Dec-2023 | 2_propylidene | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.61834220; eV | |||
 | 17-Dec-2023 | 1_propyl | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -310.08363478; eV | |||
 | 17-Dec-2023 | 2_propyl | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.90685069; eV | |||
 | 1-Mar-2024 | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 HCOO-hollow | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -183.45815495; eV |
Results 81-90 of 388 (Search time: 0.001 seconds).