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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2019 | defect-T-2H-ethylene_(T-5) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-only | Frequencies | DFT | - | -4803.29053135; eV | |||
 | 1-Feb-2019 | defect-T-2H-ethylene-TS_(T-TS5) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-only | Frequencies | DFT | - | -4802.99501147; eV | |||
 | 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 |
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