Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2018 | /Surfaces Pt100-0H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -240.73957188; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H9T+HtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -297.92744825; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -298.70137861; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -294.71742340; eV | ||||
23-Jul-2018 | /Surfaces Ni100-8H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -247.21706793; eV | ||||
23-Jul-2018 | /Surfaces Ni100-0H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -215.12716037; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H9NT+H | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -298.53529426; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -294.91480277; eV | ||||
23-Jul-2018 | /1butene/Pd/111/9H C4H9TtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -324.96761207; eV | ||||
23-Jul-2018 | /1butene/Pd/111/1H 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 | - | -298.57385828; eV |
Results 551-560 of 571 (Search time: 0.002 seconds).