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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Apr-2020 | Pd111_Bsub-ac04 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -225.35732107; eV | ||||
24-Apr-2020 | Pd111_Bsub-ac02 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -225.58463869; eV |
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Program name
- 2131 vasp
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- 1685 Single point
- 385 Geometry optimization
- 60 Frequencies
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