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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2023 | propene_des_scan15 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -300.45543912; eV | |||
 | 17-Dec-2023 | propene_des_scan4 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -301.64379481; eV | |||
 | 17-Dec-2023 | propene_des_scan5 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -302.24591424; eV | |||
 | 17-Dec-2023 | propene_des_scan6 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -302.47048449; eV | |||
 | 17-Dec-2023 | propene_des_scan7 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -302.44866410; eV | |||
 | 17-Dec-2023 | propene_des_scan8 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -302.27605719; eV | |||
 | 17-Dec-2023 | propene_des_scan9 | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Single point | DFT | - | -302.01753395; eV | |||
 | 17-Dec-2023 | propyne | Strugovshchikov, Evgenii | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -309.63025767; eV | |||
 | 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 |