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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_Elec | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.45437333; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/7_H C_Cov | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -170.70407703; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/TS1 TS1_Opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -168.94022056; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CH2N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -172.91828566; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CH2N_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -176.95907979; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.23050427; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -177.45090888; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.28098272; 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 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.30510082; eV |
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