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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/H2-dis H2-8 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -177.30364509; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/H2-dis H2-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -176.55365741; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/HCO-form HCO-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -189.34385523; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/CO-dis CO-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -185.71051240; eV | |||
 | 1-Mar-2024 | /Gas_phase CO2(g)-C-shift-2 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -22.84263774; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/CO2-dis CO2-3 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -193.24661156; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/COOH-dis COOH-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -196.21519278; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/COH-form COH-1 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -190.17990115; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/COH-form COH-5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -188.73450351; eV | |||
 | 1-Mar-2024 | /RWGS_on_Ni/Energy_profiles/HCO-form HCO-4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -188.97520250; eV |
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016