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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Mar-2018 | A8 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -633.36878339; eV | ||||
26-Mar-2018 | A2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.82571537; eV | ||||
26-Mar-2018 | A5 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -567.31843458; eV | ||||
26-Mar-2018 | acid | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | PBE | - | -96.61084174; eV | ||||
26-Mar-2018 | A1a | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -632.17100266; eV | ||||
27-Mar-2018 | C-PPh3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Geometry optimization | PBE | - | -729.09563407; eV | ||||
27-Mar-2018 | PPh3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | PBE | - | -222.65440578; eV | ||||
6-Mar-2018 | Au_h-rol1_din2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1994.59158603; eV | ||||
6-Mar-2018 | Au_h-rol3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1982.47562937; eV | ||||
6-Mar-2018 | Au_keto2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1975.11975632; eV |
Results 81-90 of 1546 (Search time: 0.002 seconds).