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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CHNH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -175.83405771; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_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 | - | -289.42360963; 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 | /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 | |||
 | 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 | /Explicit_Solvation_Phase/CH3NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -280.81566059; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -275.31299448; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH3NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -284.35244454; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -272.02769860; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/HCN HCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -172.38882393; eV |
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