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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_facets (110) | Morales-Vidal, 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-Vidal, 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-Vidal, 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-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -222.08596613; eV | ||||
24-Aug-2022 | /Au_facets (52-1) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -167.08391424; eV | ||||
24-Aug-2022 | /Au_facets (520) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -174.90743579; eV | ||||
24-Aug-2022 | /Au_facets (521) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -167.08379224; eV | ||||
6-Mar-2018 | Au_gra | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2005.40257015; 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 | ||||
6-Mar-2018 | Au_keto4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1951.17592993; eV | ||||
16-May-2018 | Au_mobility_a1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1992.29786651; eV | ||||
16-May-2018 | Au_mobility_a1_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -1991.43681141; eV | ||||
16-May-2018 | Au_mobility_a2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1991.80807123; eV | ||||
16-May-2018 | Au_mobility_a3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2006.72983107; eV | ||||
16-May-2018 | Au_mobility_a3_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -2006.80078350; eV | ||||
16-May-2018 | Au_mobility_a4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1986.87076660; eV | ||||
16-May-2018 | Au_mobility_a4_int | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1985.95735224; eV | ||||
16-May-2018 | Au_mobility_a4_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -1985.57511630; eV |