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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2023 | /surface_coverage/pt/h/1 1 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -70.16327471; eV | ||||
7-Nov-2023 | /surface_coverage/cu/h/5/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -22.45910150; eV | ||||
7-Nov-2023 | /surface_coverage/zn/h/3/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 25.35098033; eV | ||||
7-Nov-2023 | /surface_coverage/cu/o/2 2 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -14.79283827; eV | ||||
7-Nov-2023 | /surface_coverage/zn/o/1/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 29.66752796; eV | ||||
7-Nov-2023 | /zn/n2/most_stable/frequency frequency | Ciotti, Anna | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | 74.59890443; eV | ||||
7-Nov-2023 | /birch_murnaghan/zn/101 101 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 4.11549200; eV | ||||
7-Nov-2023 | /zn/nh2oh/most_stable most_stable | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 65.86789951; eV | ||||
7-Nov-2023 | /zn/nh2oh/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 65.86789881; eV | ||||
7-Nov-2023 | /zn/h2no/most_stable/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | 69.53269559; eV |
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