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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Mar-2018 | C-1PPhMe2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -624.41896387; eV | ||||
26-Mar-2018 | TS-C4a | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1109.38652263; eV | ||||
26-Mar-2018 | TS-A8 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.55099545; eV | ||||
26-Mar-2018 | B2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.44619555; eV | ||||
26-Mar-2018 | alkene-terminal | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -65.34274619; eV | ||||
26-Mar-2018 | PMe3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -65.98551405; eV | ||||
26-Mar-2018 | C-5x5-2P_(C) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | PBE | - | -982.80572888; eV | ||||
26-Mar-2018 | A9 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -634.24860607; eV | ||||
26-Mar-2018 | CO | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -14.78090829; eV | ||||
26-Mar-2018 | TS-C3-8 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -1109.34816079; eV |
Results 11-20 of 101 (Search time: 0.001 seconds).