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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/CH3NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -189.36261690; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH2NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -184.56432571; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3NH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -193.15906907; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2N layer | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -266.53564027; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CHNH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -266.01782506; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/HCN freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -266.09058829; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH2NH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -180.56826345; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH2NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -184.45547574; 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/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 |
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