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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/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 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.31554392; 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 | |||
 | 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_no_NH3 NH3_Desorption | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -161.57208839; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/4_H_no_NH3 NH3_Desorption_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -161.57206860; 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/Coverage_Path/5_H C_Elec | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -165.28280011; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/5_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -165.28276145; 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 |
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