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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Mar-2018 | scaf_din4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1980.22190239; eV | ||||
6-Mar-2018 | scaf_epo | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2010.24054630; eV | ||||
6-Mar-2018 | scaf_gra | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2004.59889873; eV | ||||
6-Mar-2018 | scaf_din3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1990.79118144; eV | ||||
6-Mar-2018 | Au_o-din3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1996.98232564; eV | ||||
6-Mar-2018 | Au_o-din4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1986.92007108; eV | ||||
6-Mar-2018 | Au_oh2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2024.12144948; eV | ||||
6-Mar-2018 | Au_oh | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2017.11276690; 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 |
Results 91-99 of 99 (Search time: 0.001 seconds).