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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-sn-C3N4-C3H6-TS_(π_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -540.28404780; eV | |||
 | 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-sn-C3N4-CH2+CHCH3_(σ_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -541.79678466; eV | |||
 | 12-Nov-2024 | /Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2+CHCH3(π_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -542.12560908; eV | |||
 | 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-C3H6-TS_(σ_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -539.46025946; eV | |||
 | 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CH2+CHCH3_(σ_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -540.03039040; 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-CH3+CH2CH3 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -535.96835972; eV | |||
 | 12-Nov-2024 | /Pt3-Sn-C3N4 Pt4-C3N4-C3H6-TS_(σ_adsorption) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Improved Dimer Method | DFT | - | -540.52387938; eV | |||
 | 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CCHCH3-C2_(H_migration) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -542.46078691; eV | |||
 | 12-Nov-2024 | /Pt4-C3N4 Pt4-C3N4-CCHCH3-C1_(H_migration) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -541.84671826; eV |
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