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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/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 | /Mechanisms/Chemical_Path/2_H CHNH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -173.67893304; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.45096507; 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 CH2NH_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.26781476; eV | |||
 | 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 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.29568957; 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 | /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/Chemical_Path/3_H CHNH2_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.53000901; eV |
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