Browsing by Author Navarro-Ruiz, Javier
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2018 | /1butene/Pd/100/1H C4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -270.41330152; eV | ||||
23-Jul-2018 | /1butene/Pd/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 | - | -270.43962221; 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 | /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 C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -266.03539664; eV | ||||
23-Jul-2018 | /1butene/Pd/100/1H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -266.34935388; eV | ||||
23-Jul-2018 | /1butene/Pd/100/1H 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 | - | -270.27618359; eV | ||||
23-Jul-2018 | /1butene/Pd/100/1H C4H9NT+HtoC4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -269.73564726; eV | ||||
23-Jul-2018 | /1butene/Pd/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 | - | -266.45471501; eV | ||||
23-Jul-2018 | /1butene/Pd/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 | - | -270.31497249; eV | ||||
23-Jul-2018 | /1butene/Pd/100/1H C4H9T+HtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -269.70152035; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.77331649; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.77331649; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.58249785; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H8toC4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -292.79655876; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | -293.00892292; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H9NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.44842426; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H9NTtoC4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -292.99436045; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -293.49886571; eV | ||||
23-Jul-2018 | /1butene/Pd/100/8H C4H9TtoC4H10T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -292.88678976; eV |