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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Aug-2023 | Product_CO2+CO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -145.11462609; eV | ||||
30-Aug-2023 | TS_CO+CH2 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -135.38592486; eV | ||||
30-Aug-2023 | TS_CO+CH3 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -139.03782975; eV | ||||
30-Aug-2023 | TS_CO+CH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -131.75957914; eV | ||||
30-Aug-2023 | Product_CO2+CH3 | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -148.30647285; eV | ||||
30-Aug-2023 | Product_COOH+CHOH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -154.63093504; eV | ||||
30-Aug-2023 | Product_COOH+CHO | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -150.95732152; eV | ||||
30-Aug-2023 | Product_CO2+CH2 | Lin, Wen-Yu | vasp; 5.3.5; 31Mar14 (build Nov 26 2017 16:10:14) complex | Single point | DFT | - | -144.71904186; eV | ||||
30-Aug-2023 | Product_COOH+COH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -149.71692006; eV | ||||
30-Aug-2023 | Product_COOH+COOH | Lin, Wen-Yu | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Single point | DFT | - | -158.31317388; eV |
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- 63 Single point
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- 63 DFT