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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 25-Feb-2021 | /Ref_Structures CH4_Freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Frequencies | DFT | - | -25.59899408; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -185.25284350; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/5_H CH2NH3_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -189.41898125; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/6_H CH3NH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -190.70597756; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH3NH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.21561322; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.30877742; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CH2NH2_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -186.15804145; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/4_H CHNH3_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -181.28268357; eV | |||
 | 25-Feb-2021 | /Ref_Structures H2O_Freq | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Frequencies | DFT | - | -14.72878394; eV |
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