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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Oct-2017 | ethylenediamine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.27991635; eV | |||
 | 9-Oct-2017 | pyrazine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -315.64994714; eV | |||
 | 9-Nov-2018 | /vacuum/complexes pcl3ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2340.73580107; Eh | |||
 | 5-Nov-2018 | _OH1_b | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -174.52757574; eV | |||
 | 22-Feb-2020 | 4_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -620.7222223; Eh | |||
 | 9-May-2017 | /VCM_oxidation/20 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.50634398; eV | |||
 | 9-Oct-2017 | trimethylamine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -324.79855851; 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 | |||
 | 9-Oct-2017 | pyrazine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -319.98480756; 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 |
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