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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Nov-2023 | /birch_murnaghan/cu/98 98 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -2.19471399; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/95 95 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -1.35825146; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/99 99 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -2.35394385; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/96 96 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -1.70371277; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/110 110 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -1.88188554; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/97 97 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -1.98015115; eV | |||
| 7-Nov-2023 | /surface_coverage/cu/o/1/frequency frequency | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -11.30794958; eV | |||
| 7-Nov-2023 | /birch_murnaghan/cu/opt opt | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -2.56230887; eV | |||
| 7-Nov-2023 | /birch_murnaghan/zn/102 102 | Ciotti, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | 4.09933276; 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 |
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