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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2023 | /Implicit_Solvation_Phase/CH4 CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -177.03379225; eV | |||
 | 10-Nov-2023 | /Implicit_Solvation_Phase/CH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -171.55263209; eV | |||
 | 10-Nov-2023 | /Implicit_Solvation_Phase/CH4 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -177.03369700; 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 | /Vacuum_Phase/CH4 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -177.06711965; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/HCN HCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -266.09063716; 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 | /Implicit_Solvation_Phase/CH4+NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -198.06052715; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3+NH3 freq | Brennan, Kevin | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -192.55904094; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH2NH2 CH2NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -184.56424948; eV |
Results 61-70 of 72 (Search time: 0.0 seconds).