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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/HCN_CH2N TS_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | -264.69730994; eV | |||
 | 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 | |||
 | 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 | |||
 | 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 | |||
 | 19-Jun-2023 | /Vacuum_Phase/CHNH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -175.74928143; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/CHNH_CH2N TS_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | -213.81255967; eV |
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