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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/4_H CH2NH2_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -186.15810266; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CHNH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.28272122; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH3NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -186.94613432; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH2NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -185.46750617; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH3NH2_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -190.98437415; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH2NH3_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -189.41900458; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/6_H CH3NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -190.70602799; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/6_H CH3NH3_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -194.46358773; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/7_H CH4+NH3_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -199.66620100; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/7_H CH4+NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -195.62607985; eV |
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