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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/6_H C_Cov_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -169.61660257; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/6_H C_Elec | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -169.61677207; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/7_H C_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -170.70407703; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/4_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -185.25196196; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/5_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -189.41900458; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/5_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -190.98437415; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/6_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -192.37946032; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/6_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -194.46358773; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/1_H N_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -170.72001618; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/1_H C_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -170.05142436; eV |
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