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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | -355.29554628; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -373.41885842; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Frequencies | DFT | - | -355.29603074; eV | |||
| 20-Feb-2024 | n_3h_nh3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -813.91976446; eV | |||
| 20-Feb-2024 | n_3h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Geometry optimization | DFT | - | -791.83208118; eV | |||
| 20-Feb-2024 | nh2_h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -793.73752571; eV | |||
| 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Single point | DFT | - | -813.08262967; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -813.91976696; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -813.08263218; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Frequencies | DFT | - | -791.83208252; eV |
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