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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2018 | /trans2butene/Pd/100/8H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.47773651; eV | ||||
23-Jul-2018 | /trans2butene/Pd/111/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -294.11815799; eV | ||||
23-Jul-2018 | /trans2butene/Pd/100/8H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.57792522; eV | ||||
23-Jul-2018 | /trans2butene/Ni/100/8H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | DFT | - | -301.15112062; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -299.05318940; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/1H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -299.91740451; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -298.91614523; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/8H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -326.53152601; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/8H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -326.82778397; eV | ||||
23-Jul-2018 | /cis2butene/Pt/100/8H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -327.29681153; eV |
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- 571 Alkenes
- 571 Alkynes
- 571 Hydrogenation
- 571 Nickel
- 571 Platinum
- 102 Electrochemical CO₂ reduction
- 102 Electrochemistry
- 102 Heterogeneous electrocatalysis
- 102 Indium
- 102 Intermetallic compounds
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