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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/HCN freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -172.38882487; eV | |||
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH3+NH3 CH3+NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -283.85920250; eV | |||
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH3+NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -283.85915069; eV | |||
 | 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 | |||
 | 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 | |||
 | 10-Nov-2023 | /Explicit_Solvation_Phase/CH4 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -268.16418093; 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 | |||
 | 10-Nov-2023 | /Vacuum_Phase/CH3 CH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -171.58175657; eV | |||
 | 10-Nov-2023 | /Vacuum_Phase/CH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -171.58173481; 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 |
Results 51-60 of 72 (Search time: 0.001 seconds).