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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2019 | /MnN2O2 MnN2O2-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.94705140; eV | ||||
8-May-2019 | /MnN4-O MnN4-O-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -673.54441457; eV | ||||
8-May-2019 | /MnN4-O MnN4-O-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -684.08914280; eV | ||||
8-May-2019 | /MnN4-O MnN4-O-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -680.56286751; eV | ||||
8-May-2019 | /MnN4-O MnN4-O-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -661.05441314; eV | ||||
8-May-2019 | /MnN4-O MnN4-O-clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -659.05412789; eV | ||||
8-May-2019 | /MnN4-H2O MnN4-H2O-CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -682.95511604; eV | ||||
8-May-2019 | /MnN4-H2O MnN4-H2O-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -693.31281823; eV | ||||
8-May-2019 | /MnN4-H2O MnN4-H2O-CO2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -689.31358745; eV | ||||
8-May-2019 | /MnN4-H2O MnN4-H2O-H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -670.14646528; eV |
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