Browsing by Author Pan, Jie
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Nov-2024 | /Pt1-C3N4 C3N4 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -474.49974307; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-A | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -477.93511786; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-B | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -477.79260486; 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 | /Pt1-C3N4 Pt1-C3N4-C3H6 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -528.68149085; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H6-TS | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -525.96120828; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H6-TS1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -527.40840485; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H6-TS2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -527.24870741; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.70832398; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.71580925; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-Phy | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.40433229; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-TS | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -534.41303929; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-TS1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -535.48951675; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-C3H8-TS2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -535.54564205; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CCHCH3-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -526.61819020; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CH2+CHCH3 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -526.27037889; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CH2CCH3-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -528.46888337; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CH2CH2CH3-C1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.69543473; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CH2CH2CH3-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.65251195; eV | |||
 | 12-Nov-2024 | /Pt1-C3N4 Pt1-C3N4-CH2CH2CH3-TS1 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -535.28681584; eV |