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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2019 | /MnN4-H2O MnN4-H2O-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -666.99595252; eV | ||||
8-May-2019 | /MnN4 MnN4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -674.94090083; eV | ||||
8-May-2019 | /MnN4 MnN4-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -668.43409568; eV | ||||
8-May-2019 | /MnN4 MnN4-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -678.81222256; eV | ||||
8-May-2019 | /MnN4 MnN4-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -655.62527831; eV | ||||
8-May-2019 | /MnN4 MnN4-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -652.42379573; eV | ||||
8-May-2019 | /Ni(I)N4 Ni(I)N4-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 | /Ni(I)N4 Ni(I)N4-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -663.75405828; eV | ||||
8-May-2019 | /Ni(I)N4 Ni(I)N4-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -671.88701095; eV | ||||
8-May-2019 | /Ni(I)N4 Ni(I)N4-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -651.19519926; eV |
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