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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH4 CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -268.16422522; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH2 CH2NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -275.31302813; eV | |||
 | 10-Nov-2023 | /Implicit_Solvation_Phase/CH3 CH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -171.55253721; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH3NH3 CH3NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -284.35251972; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3+NH3 CH3NH3_implicit | Brennan, Kevin | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -192.55923855; eV | |||
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -262.57603233; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2N CH2N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -266.53567197; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH4+NH3 CH4+NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -197.95705568; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3NH3 CH3NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -193.15926922; eV |
Results 321-329 of 329 (Search time: 0.001 seconds).