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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/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/Coverage_Path/3_H N_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -173.64322912; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/3_H C_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -174.78142483; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/4_H N_Cov_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.32561762; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/5_H C_Cov_Regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -165.28278724; eV | |||
 | 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/NEB/TS2 TS2_Opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -167.91435392; eV | |||
 | 25-Feb-2021 | /Mechanisms/NaCN_Ads NaCN_Adsorption | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -169.10704566; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -173.67897310; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 3_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -69.53447672; eV |
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