Browsing by Author Morales, Jordi
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2019 | Au_bulk | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -15.48154533; eV | |||
 | 28-Mar-2019 | /Au_facets (100) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -221.73654385; eV | |||
 | 28-Mar-2019 | /Au_facets (110) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -257.10802636; eV | |||
 | 28-Mar-2019 | /Au_facets (111) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -226.96814030; eV | |||
 | 28-Mar-2019 | /Au_facets (32-1) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -222.08543396; eV | |||
 | 28-Mar-2019 | /Au_facets (321) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -222.08596613; eV | |||
 | 28-Mar-2019 | /High_coverage (100) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -545.19366710; eV | |||
 | 28-Mar-2019 | /High_coverage (110) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -500.48217942; eV | |||
 | 28-Mar-2019 | /High_coverage (111) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -388.04458954; eV | |||
 | 28-Mar-2019 | /High_coverage (32-1)_bridge | Morales, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -384.32395000; eV | |||
 | 28-Mar-2019 | /High_coverage (32-1)_top | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -384.58739020; eV | |||
 | 28-Mar-2019 | /High_coverage (321)_bridge | Morales, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -384.65730614; eV | |||
 | 28-Mar-2019 | /High_coverage (321)_top | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -384.41969852; eV | |||
 | 28-Mar-2019 | L-cysteiene_gas_phase | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -79.07512475; eV | |||
 | 28-Mar-2019 | L-Cysteine_crystal | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -322.72283292; eV | |||
 | 28-Mar-2019 | /Low_coverage (100) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -302.45176564; eV | |||
 | 28-Mar-2019 | /Low_coverage (110) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -338.04804260; eV | |||
 | 28-Mar-2019 | /Low_coverage (111) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -307.06474928; eV | |||
 | 28-Mar-2019 | /Low_coverage (32-1) | Morales, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -303.24844156; eV | |||
 | 28-Mar-2019 | /Low_coverage (321) | Morales, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -303.35159126; eV |