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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-T-U-1_75-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.48487142; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-T-U-1_75-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.35787207; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-T-U-2_00-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.35004301; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-8l-CO-T-U-2_00-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.17917804; eV | ||||
11-Feb-2019 | hyd_dimer_1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1918.37631416; eV | ||||
11-Feb-2019 | hyd_dimer_2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1918.23834134; eV | ||||
11-Feb-2019 | hyd_dimer_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1918.34226595; eV | ||||
11-Feb-2019 | hyd_dimer_4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1999.52733477; eV | ||||
11-Feb-2019 | hyd_dimer_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2000.71500133; eV | ||||
11-Feb-2019 | hyd_dimer_6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2001.10103553; eV | ||||
11-Feb-2019 | hyd_dimer_7 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2000.91559058; eV | ||||
11-Feb-2019 | hyd_dimer_ts1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1917.78126376; eV | ||||
11-Feb-2019 | hyd_dimer_ts2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1917.43961976; eV | ||||
11-Feb-2019 | hyd_dimer_ts3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1998.58046890; eV | ||||
11-Feb-2019 | hyd_dimer_ts4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2000.01868617; eV | ||||
11-Feb-2019 | hyd_dimer_ts5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2000.56872960; eV | ||||
11-Feb-2019 | hyd_mono_1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1914.03831201; eV | ||||
11-Feb-2019 | hyd_mono_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1913.88865492; eV | ||||
11-Feb-2019 | hyd_mono_4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1994.69153441; eV | ||||
11-Feb-2019 | hyd_mono_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1995.36434339; eV |