Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /Explicit_Solvation_Phase/Water_Layer/H_up/Protonated Protonated | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -196.74949406; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/Water_Layer/H_down H_down | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -193.83567363; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/Water_Layer/H_up H_up | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -193.84803374; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH3NH2 CH3NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -280.81569137; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH4+NH3 CH4+NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -198.06056094; eV | |||
 | 10-Nov-2023 | /Vacuum_Phase/CH4 CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.06711790; 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 | |||
 | 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 |
Results 191-200 of 204 (Search time: 0.001 seconds).
Discover
Subject
Method
- 204 DFT