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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/TS_calculations/HCN_CH2N TS_opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -264.69738112; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/CHNH_CH2N TS_opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -213.81255311; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/HCN_CHNH TS_opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -214.12268997; 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 | |||
 | 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/TS_calculations/HCN_CHNH TS_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Frequencies | DFT | - | -214.12267555; eV | |||
 | 20-Feb-2024 | nh_2h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -353.98808550; eV | |||
| 20-Feb-2024 | n_3h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -354.19886253; eV | |||
| 20-Feb-2024 | nh2_h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -353.14503626; eV |
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