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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/Chemical_Path/3_H CH2NH_regen_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 CHNH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.29563769; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O O_fcc_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -58.20952866; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 1_OH_fcc_freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Frequencies | DFT | - | -62.17643427; 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/Coverage_Path/3_H C_Elec_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.37384329; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/7_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -174.74873861; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/TS1 TS1_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -168.94021885; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.52997265; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/2_H N_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -174.78106337; eV |
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