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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/Ni/100/8H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -300.57661606; eV | ||||
23-Jul-2018 | /trans2butene/Ni/111/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -303.12277865; eV | ||||
23-Jul-2018 | /trans2butene/Ni/111/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -303.42430499; eV | ||||
23-Jul-2018 | /trans2butene/Ni/111/9H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -333.96298060; eV | ||||
23-Jul-2018 | /trans2butene/Ni/111/9H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -334.45645764; eV | ||||
23-Jul-2018 | /trans2butene/Ni/111/9H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -335.00480711; eV | ||||
23-Jul-2018 | /trans2butene/Pd/100/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -266.37568510; eV | ||||
23-Jul-2018 | /trans2butene/Pd/100/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -266.03858504; eV | ||||
23-Jul-2018 | /trans2butene/Pd/100/1H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -266.67282340; eV | ||||
23-Jul-2018 | /trans2butene/Pd/100/8H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -292.88487131; eV |
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Subject
- 571 Alkynes
- 571 Hydrogenation
- 571 Palladium
- 571 Platinum
Method
- 571 DFT