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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Feb-2024 | NH_cleavage | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Improved Dimer Method | DFT | - | -790.85473423; eV | |||
| 20-Feb-2024 | nh3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Geometry optimization | DFT | - | -791.87338243; 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 | - | -790.85473301; 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 | - | -791.87338427; eV | |||
| 20-Feb-2024 | nh3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -18.45224840; eV | |||
| 20-Feb-2024 | bulk | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -11.29126336; eV | |||
| 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Frequencies | DFT | - | -18.45224949; eV | |||
| 20-Feb-2024 | NN_recomb | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -371.57184011; eV | |||
| 20-Feb-2024 | NH_cleavage | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Single point | DFT | - | -351.74903221; eV | |||
| 20-Feb-2024 | h2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | Geometry optimization | DFT | - | -7.17368000; eV |
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