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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2018 | /2butyne/Ni/100/8H C4H7NTtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -304.21611778; eV | ||||
23-Jul-2018 | /2butyne/Ni/100/8H C4H7NTtoC4H8cis | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -304.24290205; eV | ||||
23-Jul-2018 | /2butyne/Ni/111/1H C4H7NT+HtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -311.87049980; eV | ||||
23-Jul-2018 | /2butyne/Ni/111/1H C4H6toC4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -308.36577727; eV | ||||
23-Jul-2018 | /2butyne/Pd/100/1H C4H7NT+HtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -273.78539236; eV | ||||
23-Jul-2018 | /2butyne/Pd/100/1H C4H7NT+HtoC4H8cis | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -274.15900753; eV | ||||
23-Jul-2018 | /2butyne/Pd/100/1H C4H6toC4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -270.69008470; eV | ||||
23-Jul-2018 | /2butyne/Pt/100/1H C4H7NT+HtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -307.17821009; eV | ||||
23-Jul-2018 | /2butyne/Pt/100/1H C4H6toC4H7NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -304.13444459; eV | ||||
23-Jul-2018 | /2butyne/Pt/100/8H C4H7NTtoC4H8trans | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -330.80905768; eV |
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- 647 1-propanol
- 647 automated generation
- 647 propylene
- 270 Palladium
- 270 Platinum
- 246 Heterogeneous catalysis
- 243 C-C coupling
- 243 Copper
- 243 Electrochemical CO₂ reduction
- 228 Raman spectroscopy
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