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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2018 | bulk_r_PHI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1568.11309154; eV | ||||
30-Jan-2018 | bulk_n_PHI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1570.11832843; eV | ||||
30-Jan-2018 | bulk_r_BCN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -237.94685367; eV | ||||
30-Jan-2018 | bulk_n_BCN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -237.77939618; eV | ||||
30-Jan-2018 | PHI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -3137.57596899; eV | ||||
30-Jan-2018 | PTI | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1696.01967053; eV | ||||
30-Jan-2018 | BCN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | - | - | -1900.47176381; eV | ||||
30-Jan-2018 | PHI_Mg_Cl2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -3149.56901047; eV | ||||
30-Jan-2018 | PHI_Cl2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -3148.11955301; eV | ||||
30-Jan-2018 | PHI_sub | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -3141.10762171; eV |
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