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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Coverage_Analysis/OH 2_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -72.93709717; eV | ||||
25-Feb-2021 | /Coverage_Analysis/OH 3_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -83.28646834; eV | ||||
25-Feb-2021 | /Coverage_Analysis/OH 4_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -94.73711928; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/3_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.53000901; eV | ||||
25-Feb-2021 | /Coverage_Analysis/H 7_H | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -75.60693031; eV | ||||
25-Feb-2021 | /Coverage_Analysis/O 2_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -64.30986762; eV | ||||
25-Feb-2021 | /Coverage_Analysis/O 5_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -79.58039139; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/2_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.45096507; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/3_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.26781476; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.30510082; eV |
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