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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Apr-2026 | NiO-111_ch3-c6h4-cooh | Solé Daura, Albert | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -692.98109773; eV | |||
 | 29-Apr-2026 | ch3-c6h4-cooh | Solé Daura, Albert | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -115.56829633; eV | |||
 | 29-Apr-2026 | NiO-111 | Solé Daura, Albert | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -577.25145109; eV | |||
 | 29-Apr-2026 | NiO-100 | Solé Daura, Albert | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -785.59283525; eV | |||
 | 29-Apr-2026 | NiO-110 | Solé Daura, Albert | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -751.22941768; eV |
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