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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/H H_fcc_freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Frequencies | DFT | - | -54.55010852; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 3_OH_fcc_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -83.28585797; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/3_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.26777500; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.28094052; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.30503825; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.21561322; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -185.25284350; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.30877742; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -186.15804145; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CHNH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.28268357; eV |
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