Browsing by Title
Showing results 4864 to 4883 of 62969
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2018 | AuCl_epo2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2019.90289097; eV | ||||
6-Mar-2018 | AuCl_gra | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2008.81196276; eV | ||||
6-Mar-2018 | AuCl_h-rol1_din2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1999.21099985; eV | ||||
6-Mar-2018 | AuCl_h-rol3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1986.42209335; eV | ||||
6-Mar-2018 | AuCl_keto2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1979.52373927; eV | ||||
6-Mar-2018 | AuCl_keto4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1953.52463228; eV | ||||
16-May-2018 | AuCl_mobility_b1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1996.36068711; eV | ||||
16-May-2018 | AuCl_mobility_b1_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -1995.52880339; eV | ||||
16-May-2018 | AuCl_mobility_b2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1995.79714017; eV | ||||
16-May-2018 | AuCl_mobility_b3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2011.07688226; eV | ||||
16-May-2018 | AuCl_mobility_b3_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -2011.05988109; eV | ||||
16-May-2018 | AuCl_mobility_b4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1990.50007846; eV | ||||
16-May-2018 | AuCl_mobility_b4_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -1990.41336024; eV | ||||
16-May-2018 | AuCl_mobility_b5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1990.16359759; eV | ||||
16-May-2018 | AuCl_mobility_b6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1985.92753946; eV | ||||
16-May-2018 | AuCl_mobility_b6_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1985.92753946; eV | ||||
16-May-2018 | AuCl_mobility_b7 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1986.13812281; eV | ||||
6-Mar-2018 | AuCl_o-din3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2001.28633057; eV | ||||
6-Mar-2018 | AuCl_o-din4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1990.25206391; eV | ||||
6-Mar-2018 | AuCl_oh | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2021.19619961; eV |