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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Feb-2018 | A1_(A) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -355.74262677; eV | ||||
20-Feb-2018 | A3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -665.34279435; eV | ||||
20-Feb-2018 | A2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -665.31417151; eV | ||||
20-Feb-2018 | A4 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -355.43437885; eV | ||||
20-Feb-2018 | L1 | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -154.03181633; eV | ||||
20-Feb-2018 | Alkene | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -101.16092954; eV | ||||
20-Feb-2018 | H2 | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -6.76670032; eV | ||||
20-Feb-2018 | Alkyne | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -92.21024960; eV | ||||
20-Feb-2018 | Au | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -200.96899010; eV |
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