Browsing by Author Shahrokhi, Masoud
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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1-Dec-2017 | 2H-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -151.03168724; eV | ||||
1-Dec-2017 | 2H-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -246.94334126; eV | ||||
9-Oct-2017 | aniline-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -337.91091816; eV | ||||
9-Oct-2017 | aniline-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -344.71072503; eV | ||||
9-Oct-2017 | aniline-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -342.20418109; eV | ||||
1-Dec-2017 | C2H2-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -175.08167454; eV | ||||
1-Dec-2017 | C2H2-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -269.93387533; eV | ||||
1-Dec-2017 | C2H4-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -175.56063660; eV | ||||
1-Dec-2017 | C2H4-Pd3S((202) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -271.59821954; eV | ||||
1-Dec-2017 | C2H5-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -183.04556141; eV | ||||
1-Dec-2017 | C2H5-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -275.42469307; eV | ||||
1-Dec-2017 | C2H6-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -183.39841942; eV | ||||
1-Dec-2017 | C2H6-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -280.22213158; eV | ||||
1-Dec-2017 | C4H4-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -334.96272933; eV | ||||
1-Dec-2017 | CHCH2-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -175.25087195; eV | ||||
1-Dec-2017 | CHCH2-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.13655746; eV | ||||
1-Dec-2017 | CHCH3-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -178.11425518; eV | ||||
1-Dec-2017 | CHCH3-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -271.47188467; eV | ||||
9-Oct-2017 | ethylenediamine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -314.10077393; eV | ||||
9-Oct-2017 | ethylenediamine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.86208062; eV |