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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /Vacuum_Phase/CH4+NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -197.95705836; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CHNH CHNH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -175.74930572; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/HCN_CHNH TS_opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -214.12268997; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/HCN_CHNH TS_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | -214.12267555; eV | |||
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH3 CH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -262.57608795; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3NH2 CH3NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -189.36276578; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CHNH CHNH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -266.01790680; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH3NH3 CH3NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -192.76400347; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH3+NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -192.46898548; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/HCN HCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -172.38882393; eV |
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