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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_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_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/5_H CH2NH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -185.46746387; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/6_H CH3NH3_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -194.46354797; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/7_H CH4+NH3_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -199.66615583; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/7_H CH4+NH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -195.62604105; eV | |||
 | 25-Feb-2021 | /Ref_Structures H2_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -7.47025767; eV | |||
 | 25-Feb-2021 | /Ref_Structures NaCN_Freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Frequencies | DFT | - | -17.78905211; eV | |||
 | 25-Feb-2021 | /Ref_Structures NH3_Freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Frequencies | DFT | - | -20.66243911; eV |
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