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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/4_H N_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.36428641; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/4_H C_Elec | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.33148287; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_regen | 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 CHNH2_regen | 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/O 4_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -73.47687187; 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 | /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/2_H N_Cov_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -174.78110650; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/3_H N_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.52520131; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/4_H C_Cov_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.33086528; eV |
Results 51-60 of 204 (Search time: 0.001 seconds).