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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 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/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 | |||
 | 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 | /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/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 | |||
 | 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/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 | |||
 | 20-Feb-2024 | NH_cleavage | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Improved Dimer Method | DFT | - | -790.85473423; eV | |||
| 20-Feb-2024 | nh3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -791.87338243; eV |
Results 201-210 of 329 (Search time: 0.002 seconds).