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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17-Dec-2023 | ts28_scan_159 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.26472511; eV | ||||
| 17-Dec-2023 | ts28_scan_219 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.55606186; eV | ||||
| 17-Dec-2023 | ts19_scan_268 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.67551763; eV | ||||
| 17-Dec-2023 | ts19_scan_208 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.07684903; eV | ||||
| 17-Dec-2023 | ts19_scan_248 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -308.45300801; eV | ||||
| 17-Dec-2023 | ts4_scan_173 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.26860094; eV | ||||
| 17-Dec-2023 | ts2_scan_171 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.10626323; eV | ||||
| 22-Feb-2023 | H2PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -24.67639148; Eh | ||||
| 22-Feb-2023 | H4PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -26.08353246; Eh | ||||
| 22-Feb-2023 | H3PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -25.38089820; Eh |
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016