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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /1butyne/Pd/100/8H C4H7TtoC4H8T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -296.75276891; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/100/1H C4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -311.41963345; eV | |||
 | 23-Jul-2018 | /1butyne/Pd/100/8H C4H7T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -297.73135876; eV | |||
 | 23-Jul-2018 | /1butyne/Pd/100/8H C4H8T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -298.03429040; eV | |||
 | 9-Nov-2018 | /noDisp/complexes sin-h2fecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1505.9768256; Eh | |||
 | 9-Nov-2018 | /noDisp/complexes sin-cnfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1597.6115115; Eh | |||
 | 23-Jul-2018 | /Isobutene/Pt/100/1H C4H9T+H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -315.47356517; eV | |||
 | 23-Jul-2018 | /1butyne/Pt/111/9H C4H6toC4H7T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -367.41038400; eV | |||
 | 23-Jul-2018 | /1butene/Pd/111/1H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -294.25680497; eV | |||
 | 23-Jul-2018 | /Isobutene/Pt/100/1H C4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -314.99409981; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3954 Copper
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