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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 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 | /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 | /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 | /1butene/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 | - | -294.16470975; 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 | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -294.68709586; eV | ||||
23-Jul-2018 | /Isobutene/Pd/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 | - | -339.23805985; eV | ||||
23-Jul-2018 | /1butene/Pd/100/1H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -299.27525485; eV | ||||
23-Jul-2018 | /1butene/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 | - | -266.65419647; eV | ||||
23-Jul-2018 | /Surfaces Pt111-1H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -280.00298027; eV |
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