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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-May-2018 | MECH_c6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2077.08842392; eV | ||||
16-May-2018 | MECH_c5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2076.11709051; eV | ||||
16-May-2018 | MECH_c4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2073.99554935; eV | ||||
16-May-2018 | MECH_TS1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | PBE | - | -1993.37799303; eV | ||||
16-May-2018 | MECH_TS3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2073.27662433; eV | ||||
16-May-2018 | MECH_TS4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2075.02729776; 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_b7 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1986.13812281; eV | ||||
16-May-2018 | MECH_c3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2074.77142704; eV | ||||
16-May-2018 | MECH_c1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1993.72755200; eV |
Results 21-30 of 99 (Search time: 0.001 seconds).