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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-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 | ||||
18-Nov-2019 | COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A3) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -3257.62630408; eV | ||||
18-Nov-2019 | COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A2) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -3258.14200654; eV | ||||
18-Nov-2019 | COFbpy-A-isomer-1a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1569.44013880; eV |
Results 151-160 of 216 (Search time: 0.001 seconds).