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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-C1_(H_migration) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -550.18509915; eV | ||||
| 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -549.10705884; eV | ||||
| 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-TSA-B | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -477.37646464; eV | ||||
| 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-TSB-C | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -477.05710771; eV | ||||
| 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -477.58197408; eV | ||||
| 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H8-TS2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -549.68437144; eV | ||||
| 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H8-TS1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -549.54752119; eV | ||||
| 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CH2CH3-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -549.86685234; eV | ||||
| 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CH2CH3-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -549.88701611; eV | ||||
| 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-C3H8-TS2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -548.88685642; eV |
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Subject
- 186 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