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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Nov-2019 | COFbpy-A-isomer-2c | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.32363385; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-3b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.37597123; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-2b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.46341812; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-4a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.15370809; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-3a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.35093123; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-2a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.23411628; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-4b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.13923347; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-5a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.57184667; eV | |||
 | 18-Nov-2019 | COFbpyMn2-A-Mn(CO)3Br_(COFbpyMn2-A) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -3262.59268144; eV | |||
 | 18-Nov-2019 | COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A1) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -3258.24242493; eV |
Results 1-10 of 27 (Search time: 0.001 seconds).