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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2019 | /Ni(I)N4 Ni(I)N4-clean_ | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.78993739; eV | ||||
8-May-2019 | /NiN4 NiN4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -671.87846951; eV | ||||
8-May-2019 | /NiN4 NiN4-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -674.54842817; eV | ||||
8-May-2019 | /NiN4 NiN4-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -664.11694489; eV | ||||
8-May-2019 | /NiN4 NiN4-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.19519926; eV | ||||
8-May-2019 | /NiN4 NiN4-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -649.18378005; eV | ||||
8-May-2019 | /ZnN4 ZnN4-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -669.92966995; eV | ||||
8-May-2019 | /ZnN4 ZnN4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -666.82948296; eV | ||||
8-May-2019 | /ZnN4 ZnN4-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -658.90691500; eV | ||||
8-May-2019 | /ZnN4 ZnN4-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -646.68286763; eV |
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